3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid

C24H29N2O7PS — CID 174366877

IUPAC3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid
SMILESCC(C)CC(C(=O)NC(Cc1ccc(-c2ccco2)cc1)C(=O)O)N(Cc1cccs1)P(=O)(O)O
InChIInChI=1S/C24H29N2O7PS/c1-16(2)13-21(26(34(30,31)32)15-19-5-4-12-35-19)23(27)25-20(24(28)29)14-17-7-9-18(10-8-17)22-6-3-11-33-22/h3-12,16,20-21H,13-15H2,1-2H3,(H,25,27)(H,28,29)(H2,30,31,32)
InChIKeySNGZSXSHTFILHS-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.13
Rot. Bonds12

About 3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid

3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid (PubChem CID 174366877) has the molecular formula C24H29N2O7PS and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid
PubChem CID174366877
Molecular FormulaC24H29N2O7PS
Molecular Weight520.54 g/mol
Exact Mass520.14
IUPAC Name3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid
SMILESCC(C)CC(C(=O)NC(Cc1ccc(-c2ccco2)cc1)C(=O)O)N(Cc1cccs1)P(=O)(O)O
InChIInChI=1S/C24H29N2O7PS/c1-16(2)13-21(26(34(30,31)32)15-19-5-4-12-35-19)23(27)25-20(24(28)29)14-17-7-9-18(10-8-17)22-6-3-11-33-22/h3-12,16,20-21H,13-15H2,1-2H3,(H,25,27)(H,28,29)(H2,30,31,32)
InChIKeySNGZSXSHTFILHS-UHFFFAOYSA-N
XLogP4.13
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
CID 174350997
2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 174364155
(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
CID 150773688
[(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium
CID 140990040
(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-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 23321929
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10071569
2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61437379
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 61155171

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid?
The IUPAC name of 3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid (CID 174366877) is 3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid is CC(C)CC(C(=O)NC(Cc1ccc(-c2ccco2)cc1)C(=O)O)N(Cc1cccs1)P(=O)(O)O.
What is the InChIKey of 3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid?
The InChIKey is SNGZSXSHTFILHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2O7PS/c1-16(2)13-21(26(34(30,31)32)15-19-5-4-12-35-19)23(27)25-20(24(28)29)14-17-7-9-18(10-8-17)22-6-3-11-33-22/h3-12,16,20-21H,13-15H2,1-2H3,(H,25,27)(H,28,29)(H2,30,31,32).
What are the key properties of 3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid?
3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid has a molecular weight of 520.54 g/mol, XLogP of 4.13, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 174366877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).