(2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid

C29H29NO2P2S — CID 126648246

IUPAC(2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29NO2P2S/c1-35-23-22-28(29(31)32)30(33(24-14-6-2-7-15-24)25-16-8-3-9-17-25)34(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,28H,22-23H2,1H3,(H,31,32)/t28-/m0/s1
InChIKeyQMMOAZMBFAZKBM-NDEPHWFRSA-N
MW517.57 g/mol
LogP5.59
Rot. Bonds11

About (2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 126648246) has the molecular formula C29H29NO2P2S and a molecular weight of 517.57 g/mol. Its IUPAC name is (2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID126648246
Molecular FormulaC29H29NO2P2S
Molecular Weight517.57 g/mol
Exact Mass517.14
IUPAC Name(2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29NO2P2S/c1-35-23-22-28(29(31)32)30(33(24-14-6-2-7-15-24)25-16-8-3-9-17-25)34(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,28H,22-23H2,1H3,(H,31,32)/t28-/m0/s1
InChIKeyQMMOAZMBFAZKBM-NDEPHWFRSA-N
XLogP5.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid
CID 141095460
2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid
CID 174282450
(2S)-2-[bis(trimethylsilyl)amino]-4-methylsulfanylbutanoic acid
CID 172597175
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate
CID 51340336
2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
CID 70606122
2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 145086397
2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid
CID 103089388
(3S)-2-diphenylphosphanyl-5-methylsulfanylpent-1-en-3-amine
CID 89048344
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
bis(2-amino-4-methylsulfanylbutanoic acid);diphenyltin
CID 10531078

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid (CID 126648246) is (2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)N(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QMMOAZMBFAZKBM-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H29NO2P2S/c1-35-23-22-28(29(31)32)30(33(24-14-6-2-7-15-24)25-16-8-3-9-17-25)34(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,28H,22-23H2,1H3,(H,31,32)/t28-/m0/s1.
What are the key properties of (2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 517.57 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 126648246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).