(2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid

C21H28F2N3O7P — CID 10601571

IUPAC(2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C21H28F2N3O7P/c1-12(2)9-18(20(28)25-13(3)21(29)30)26-19(27)17(24-11-34(31,32)33)6-4-5-14-7-8-15(22)10-16(14)23/h7-8,10,12-13,17-18,24H,6,9,11H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)(H2,31,32,33)/t13-,17-,18-/m0/s1
InChIKeyYMFLUOCULVUGIG-KKXDTOCCSA-N
MW503.44 g/mol
LogP0.92
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 10601571) has the molecular formula C21H28F2N3O7P and a molecular weight of 503.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID10601571
Molecular FormulaC21H28F2N3O7P
Molecular Weight503.44 g/mol
Exact Mass503.16
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C21H28F2N3O7P/c1-12(2)9-18(20(28)25-13(3)21(29)30)26-19(27)17(24-11-34(31,32)33)6-4-5-14-7-8-15(22)10-16(14)23/h7-8,10,12-13,17-18,24H,6,9,11H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)(H2,31,32,33)/t13-,17-,18-/m0/s1
InChIKeyYMFLUOCULVUGIG-KKXDTOCCSA-N
XLogP0.92
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 50.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid
CID 10740493
(2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid
CID 10693701
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975765
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 25120391
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175941591
2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid
CID 120523631
2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid
CID 141023780
2-(2,4-dimethylpentanoylamino)propanoic acid
CID 90967232
potassium;hydride;2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]propanoic acid
CID 173234898
2-[(2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 43288482
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 61155164
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 10601571) is (2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is YMFLUOCULVUGIG-KKXDTOCCSA-N. The full InChI is InChI=1S/C21H28F2N3O7P/c1-12(2)9-18(20(28)25-13(3)21(29)30)26-19(27)17(24-11-34(31,32)33)6-4-5-14-7-8-15(22)10-16(14)23/h7-8,10,12-13,17-18,24H,6,9,11H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)(H2,31,32,33)/t13-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 503.44 g/mol, XLogP of 0.92, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 10601571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).