[(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium

C24H28N2O8P+ — CID 10458787

IUPAC[(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CO[P+](=O)c1ccccc1
InChIInChI=1S/C24H27N2O8P/c1-16(2)22(26-24(31)33-14-17-9-5-3-6-10-17)23(30)25-19(13-21(28)29)20(27)15-34-35(32)18-11-7-4-8-12-18/h3-12,16,19,22H,13-15H2,1-2H3,(H2-,25,26,28,29,30,31)/p+1/t19-,22-/m0/s1
InChIKeyPXTAAUSTTSGLOF-UGKGYDQZSA-O
MW503.47 g/mol
LogP2.55
Rot. Bonds13

About [(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium

[(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium (PubChem CID 10458787) has the molecular formula C24H28N2O8P+ and a molecular weight of 503.47 g/mol. Its IUPAC name is [(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium.

Molecular Properties

Compound Name[(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium
PubChem CID10458787
Molecular FormulaC24H28N2O8P+
Molecular Weight503.47 g/mol
Exact Mass503.16
IUPAC Name[(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CO[P+](=O)c1ccccc1
InChIInChI=1S/C24H27N2O8P/c1-16(2)22(26-24(31)33-14-17-9-5-3-6-10-17)23(30)25-19(13-21(28)29)20(27)15-34-35(32)18-11-7-4-8-12-18/h3-12,16,19,22H,13-15H2,1-2H3,(H2-,25,26,28,29,30,31)/p+1/t19-,22-/m0/s1
InChIKeyPXTAAUSTTSGLOF-UGKGYDQZSA-O
XLogP2.55
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid
CID 135364565
6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 87754234
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712
methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
CID 10318568
(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 59879206
benzyl N-[(2S)-1-[[1-(dimethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11384295
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium?
The IUPAC name of [(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium (CID 10458787) is [(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium.
What is the SMILES notation for [(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium?
The canonical SMILES for [(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CO[P+](=O)c1ccccc1.
What is the InChIKey of [(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium?
The InChIKey is PXTAAUSTTSGLOF-UGKGYDQZSA-O. The full InChI is InChI=1S/C24H27N2O8P/c1-16(2)22(26-24(31)33-14-17-9-5-3-6-10-17)23(30)25-19(13-21(28)29)20(27)15-34-35(32)18-11-7-4-8-12-18/h3-12,16,19,22H,13-15H2,1-2H3,(H2-,25,26,28,29,30,31)/p+1/t19-,22-/m0/s1.
What are the key properties of [(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium?
[(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium has a molecular weight of 503.47 g/mol, XLogP of 2.55, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium is sourced from PubChem (CID 10458787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).