3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid

C17H25N5O5 — CID 20745219

IUPAC3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
SMILESCC(C)C(O)C(CC(=O)O)NC(=O)CNC(=O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C17H25N5O5/c1-9(2)15(26)12(7-14(24)25)22-13(23)8-20-16(27)10-4-3-5-11(6-10)21-17(18)19/h3-6,9,12,15,26H,7-8H2,1-2H3,(H,20,27)(H,22,23)(H,24,25)(H4,18,19,21)
InChIKeyYIFURXVEBXMBRU-UHFFFAOYSA-N
MW379.42 g/mol
LogP-0.70
Rot. Bonds9

About 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid (PubChem CID 20745219) has the molecular formula C17H25N5O5 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
PubChem CID20745219
Molecular FormulaC17H25N5O5
Molecular Weight379.42 g/mol
Exact Mass379.19
IUPAC Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
SMILESCC(C)C(O)C(CC(=O)O)NC(=O)CNC(=O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C17H25N5O5/c1-9(2)15(26)12(7-14(24)25)22-13(23)8-20-16(27)10-4-3-5-11(6-10)21-17(18)19/h3-6,9,12,15,26H,7-8H2,1-2H3,(H,20,27)(H,22,23)(H,24,25)(H4,18,19,21)
InChIKeyYIFURXVEBXMBRU-UHFFFAOYSA-N
XLogP-0.70
TPSA180.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 5-0.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2,3-dihydro-1H-pyrazol-3-yl)propanoic acid
CID 20745188
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid
CID 22608610
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54039912

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid?
The IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid (CID 20745219) is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid?
The canonical SMILES for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid is CC(C)C(O)C(CC(=O)O)NC(=O)CNC(=O)c1cccc(N=C(N)N)c1.
What is the InChIKey of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid?
The InChIKey is YIFURXVEBXMBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O5/c1-9(2)15(26)12(7-14(24)25)22-13(23)8-20-16(27)10-4-3-5-11(6-10)21-17(18)19/h3-6,9,12,15,26H,7-8H2,1-2H3,(H,20,27)(H,22,23)(H,24,25)(H4,18,19,21).
What are the key properties of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid?
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid has a molecular weight of 379.42 g/mol, XLogP of -0.70, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 20745219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).