2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid

C25H30N3O6PS — CID 174364155

IUPAC2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
SMILESCC(C)CC(C(=O)NC(Cc1ccc(-c2cccnc2)cc1)C(=O)O)N(Cc1cccs1)P(=O)(O)O
InChIInChI=1S/C25H30N3O6PS/c1-17(2)13-23(28(35(32,33)34)16-21-6-4-12-36-21)24(29)27-22(25(30)31)14-18-7-9-19(10-8-18)20-5-3-11-26-15-20/h3-12,15,17,22-23H,13-14,16H2,1-2H3,(H,27,29)(H,30,31)(H2,32,33,34)
InChIKeyNAKGLVSOWLZUEX-UHFFFAOYSA-N
MW531.57 g/mol
LogP3.93
Rot. Bonds12

About 2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid

2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid (PubChem CID 174364155) has the molecular formula C25H30N3O6PS and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
PubChem CID174364155
Molecular FormulaC25H30N3O6PS
Molecular Weight531.57 g/mol
Exact Mass531.16
IUPAC Name2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
SMILESCC(C)CC(C(=O)NC(Cc1ccc(-c2cccnc2)cc1)C(=O)O)N(Cc1cccs1)P(=O)(O)O
InChIInChI=1S/C25H30N3O6PS/c1-17(2)13-23(28(35(32,33)34)16-21-6-4-12-36-21)24(29)27-22(25(30)31)14-18-7-9-19(10-8-18)20-5-3-11-26-15-20/h3-12,15,17,22-23H,13-14,16H2,1-2H3,(H,27,29)(H,30,31)(H2,32,33,34)
InChIKeyNAKGLVSOWLZUEX-UHFFFAOYSA-N
XLogP3.93
TPSA140.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid
CID 174366877
2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
CID 174350997
(2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid
CID 150372131
(2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
CID 150337704
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10071569
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
(2S)-2-[[1-[[(2S,3S)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902410
(2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902450
(2R)-2-amino-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 131872302
2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61437379
2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 23321929

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid?
The IUPAC name of 2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid (CID 174364155) is 2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid?
The canonical SMILES for 2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid is CC(C)CC(C(=O)NC(Cc1ccc(-c2cccnc2)cc1)C(=O)O)N(Cc1cccs1)P(=O)(O)O.
What is the InChIKey of 2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid?
The InChIKey is NAKGLVSOWLZUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N3O6PS/c1-17(2)13-23(28(35(32,33)34)16-21-6-4-12-36-21)24(29)27-22(25(30)31)14-18-7-9-19(10-8-18)20-5-3-11-26-15-20/h3-12,15,17,22-23H,13-14,16H2,1-2H3,(H,27,29)(H,30,31)(H2,32,33,34).
What are the key properties of 2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid?
2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid has a molecular weight of 531.57 g/mol, XLogP of 3.93, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid is sourced from PubChem (CID 174364155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).