2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid

C22H30N3O8P — CID 174350997

IUPAC2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
SMILESCC(=O)NCN(C(CC(C)C)C(=O)NC(Cc1ccc(-c2ccco2)cc1)C(=O)O)P(=O)(O)O
InChIInChI=1S/C22H30N3O8P/c1-14(2)11-19(25(34(30,31)32)13-23-15(3)26)21(27)24-18(22(28)29)12-16-6-8-17(9-7-16)20-5-4-10-33-20/h4-10,14,18-19H,11-13H2,1-3H3,(H,23,26)(H,24,27)(H,28,29)(H2,30,31,32)
InChIKeySJNXSNWCAHLHJH-UHFFFAOYSA-N
MW495.47 g/mol
LogP1.96
Rot. Bonds12

About 2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid

2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid (PubChem CID 174350997) has the molecular formula C22H30N3O8P and a molecular weight of 495.47 g/mol. Its IUPAC name is 2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
PubChem CID174350997
Molecular FormulaC22H30N3O8P
Molecular Weight495.47 g/mol
Exact Mass495.18
IUPAC Name2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
SMILESCC(=O)NCN(C(CC(C)C)C(=O)NC(Cc1ccc(-c2ccco2)cc1)C(=O)O)P(=O)(O)O
InChIInChI=1S/C22H30N3O8P/c1-14(2)11-19(25(34(30,31)32)13-23-15(3)26)21(27)24-18(22(28)29)12-16-6-8-17(9-7-16)20-5-4-10-33-20/h4-10,14,18-19H,11-13H2,1-3H3,(H,23,26)(H,24,27)(H,28,29)(H2,30,31,32)
InChIKeySJNXSNWCAHLHJH-UHFFFAOYSA-N
XLogP1.96
TPSA169.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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
(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
2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 174364155
(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10071569
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
CID 151763740
(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 59926456
4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid
CID 22143911
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
(2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67631664
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11987880

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid (CID 174350997) is 2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid is CC(=O)NCN(C(CC(C)C)C(=O)NC(Cc1ccc(-c2ccco2)cc1)C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid?
The InChIKey is SJNXSNWCAHLHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N3O8P/c1-14(2)11-19(25(34(30,31)32)13-23-15(3)26)21(27)24-18(22(28)29)12-16-6-8-17(9-7-16)20-5-4-10-33-20/h4-10,14,18-19H,11-13H2,1-3H3,(H,23,26)(H,24,27)(H,28,29)(H2,30,31,32).
What are the key properties of 2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid?
2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid has a molecular weight of 495.47 g/mol, XLogP of 1.96, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 174350997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).