(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid

C21H28N3O8P — CID 150773688

IUPAC(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
SMILESCC(=O)NCOP(=O)(O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccco2)cc1)C(=O)O)C(C)C
InChIInChI=1S/C21H28N3O8P/c1-13(2)19(24-33(29,30)32-12-22-14(3)25)20(26)23-17(21(27)28)11-15-6-8-16(9-7-15)18-5-4-10-31-18/h4-10,13,17,19H,11-12H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)(H2,24,29,30)/t17-,19-/m0/s1
InChIKeyKAKCNIXRGZHQJB-HKUYNNGSSA-N
MW481.44 g/mol
LogP1.88
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid

(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid (PubChem CID 150773688) has the molecular formula C21H28N3O8P and a molecular weight of 481.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
PubChem CID150773688
Molecular FormulaC21H28N3O8P
Molecular Weight481.44 g/mol
Exact Mass481.16
IUPAC Name(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
SMILESCC(=O)NCOP(=O)(O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccco2)cc1)C(=O)O)C(C)C
InChIInChI=1S/C21H28N3O8P/c1-13(2)19(24-33(29,30)32-12-22-14(3)25)20(26)23-17(21(27)28)11-15-6-8-16(9-7-15)18-5-4-10-31-18/h4-10,13,17,19H,11-12H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)(H2,24,29,30)/t17-,19-/m0/s1
InChIKeyKAKCNIXRGZHQJB-HKUYNNGSSA-N
XLogP1.88
TPSA167.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
CID 151763740
2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
CID 174350997
(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10071569
3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid
CID 174366877
[(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-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119223465
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate
CID 19604177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid (CID 150773688) is (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid is CC(=O)NCOP(=O)(O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccco2)cc1)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid?
The InChIKey is KAKCNIXRGZHQJB-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H28N3O8P/c1-13(2)19(24-33(29,30)32-12-22-14(3)25)20(26)23-17(21(27)28)11-15-6-8-16(9-7-15)18-5-4-10-31-18/h4-10,13,17,19H,11-12H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)(H2,24,29,30)/t17-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid?
(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid has a molecular weight of 481.44 g/mol, XLogP of 1.88, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 150773688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).