disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid

C31H40NNa2O5P — CID 173314531

IUPACdisodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid
SMILESCC(C)C(CP(=O)(O)CCCCc1ccccc1)C(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C31H38NO5P.2Na.2H/c1-23(2)29(22-38(36,37)21-11-10-14-25-12-6-4-7-13-25)30(33)32(24(3)31(34)35)28-19-17-27(18-20-28)26-15-8-5-9-16-26;;;;/h4-9,12-13,15-20,23-24,29H,10-11,14,21-22H2,1-3H3,(H,34,35)(H,36,37);;;;/q;2*+1;2*-1/t24-,29?;;;;/m0..../s1
InChIKeyORNKUZSSQTUGHC-CNFDZWRFSA-N
MW583.62 g/mol
LogP0.96
Rot. Bonds13

About disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid

disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid (PubChem CID 173314531) has the molecular formula C31H40NNa2O5P and a molecular weight of 583.62 g/mol. Its IUPAC name is disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid.

Molecular Properties

Compound Namedisodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid
PubChem CID173314531
Molecular FormulaC31H40NNa2O5P
Molecular Weight583.62 g/mol
Exact Mass583.24
IUPAC Namedisodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid
SMILESCC(C)C(CP(=O)(O)CCCCc1ccccc1)C(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C31H38NO5P.2Na.2H/c1-23(2)29(22-38(36,37)21-11-10-14-25-12-6-4-7-13-25)30(33)32(24(3)31(34)35)28-19-17-27(18-20-28)26-15-8-5-9-16-26;;;;/h4-9,12-13,15-20,23-24,29H,10-11,14,21-22H2,1-3H3,(H,34,35)(H,36,37);;;;/q;2*+1;2*-1/t24-,29?;;;;/m0..../s1
InChIKeyORNKUZSSQTUGHC-CNFDZWRFSA-N
XLogP0.96
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate
CID 67649039
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid
CID 54377073
(2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid
CID 67676423
3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid
CID 46213969
(2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
CID 67649110
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid
CID 54482979
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
CID 82329065
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid
CID 18663538
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid
CID 54148828
5-(4-phenylphenyl)-2-phosphonopentanoic acid
CID 10065452

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid?
The IUPAC name of disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid (CID 173314531) is disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid.
What is the SMILES notation for disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid?
The canonical SMILES for disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid is CC(C)C(CP(=O)(O)CCCCc1ccccc1)C(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C)C(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid?
The InChIKey is ORNKUZSSQTUGHC-CNFDZWRFSA-N. The full InChI is InChI=1S/C31H38NO5P.2Na.2H/c1-23(2)29(22-38(36,37)21-11-10-14-25-12-6-4-7-13-25)30(33)32(24(3)31(34)35)28-19-17-27(18-20-28)26-15-8-5-9-16-26;;;;/h4-9,12-13,15-20,23-24,29H,10-11,14,21-22H2,1-3H3,(H,34,35)(H,36,37);;;;/q;2*+1;2*-1/t24-,29?;;;;/m0..../s1.
What are the key properties of disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid?
disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid has a molecular weight of 583.62 g/mol, XLogP of 0.96, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid is sourced from PubChem (CID 173314531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).