3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C24H28F4N4O11P2 — CID 59875004

IUPAC3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C24H28F4N4O11P2/c25-23(26,44(38,39)40)14-5-1-12(2-6-14)9-17(20(30)35)31-22(37)18(32-21(36)16(29)11-19(33)34)10-13-3-7-15(8-4-13)24(27,28)45(41,42)43/h1-8,16-18H,9-11,29H2,(H2,30,35)(H,31,37)(H,32,36)(H,33,34)(H2,38,39,40)(H2,41,42,43)
InChIKeyUUDGQCWBLGYYMH-UHFFFAOYSA-N
MW686.45 g/mol
LogP0.18
Rot. Bonds15

About 3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59875004) has the molecular formula C24H28F4N4O11P2 and a molecular weight of 686.45 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59875004
Molecular FormulaC24H28F4N4O11P2
Molecular Weight686.45 g/mol
Exact Mass686.12
IUPAC Name3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C24H28F4N4O11P2/c25-23(26,44(38,39)40)14-5-1-12(2-6-14)9-17(20(30)35)31-22(37)18(32-21(36)16(29)11-19(33)34)10-13-3-7-15(8-4-13)24(27,28)45(41,42)43/h1-8,16-18H,9-11,29H2,(H2,30,35)(H,31,37)(H,32,36)(H,33,34)(H2,38,39,40)(H2,41,42,43)
InChIKeyUUDGQCWBLGYYMH-UHFFFAOYSA-N
XLogP0.18
TPSA279.67 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.45
LogP ≤ 50.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 18715491
[[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 59875014
[[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 59875046
2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid
CID 18715479
3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247576
3-amino-4-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18219411
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247676
[[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
CID 149354226
4-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10096061
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 22659620
(4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid
CID 16740923

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 59875004) is 3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is UUDGQCWBLGYYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N4O11P2/c25-23(26,44(38,39)40)14-5-1-12(2-6-14)9-17(20(30)35)31-22(37)18(32-21(36)16(29)11-19(33)34)10-13-3-7-15(8-4-13)24(27,28)45(41,42)43/h1-8,16-18H,9-11,29H2,(H2,30,35)(H,31,37)(H,32,36)(H,33,34)(H2,38,39,40)(H2,41,42,43).
What are the key properties of 3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 686.45 g/mol, XLogP of 0.18, 15 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59875004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).