phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid

C24H27N2O6PS — CID 135065884

IUPACphenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid
SMILESC[C@@H](CS(=O)(=O)NC(c1ccccc1)P(=O)(O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H27N2O6PS/c1-19(25-24(27)32-17-20-11-5-2-6-12-20)18-34(30,31)26-23(21-13-7-3-8-14-21)33(28,29)22-15-9-4-10-16-22/h2-16,19,23,26H,17-18H2,1H3,(H,25,27)(H,28,29)/t19-,23?/m0/s1
InChIKeyIQQKAFKTTUBILT-HSTJUUNISA-N
MW502.53 g/mol
LogP3.52
Rot. Bonds10

About phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid

phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid (PubChem CID 135065884) has the molecular formula C24H27N2O6PS and a molecular weight of 502.53 g/mol. Its IUPAC name is phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid.

Molecular Properties

Compound Namephenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid
PubChem CID135065884
Molecular FormulaC24H27N2O6PS
Molecular Weight502.53 g/mol
Exact Mass502.13
IUPAC Namephenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid
SMILESC[C@@H](CS(=O)(=O)NC(c1ccccc1)P(=O)(O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H27N2O6PS/c1-19(25-24(27)32-17-20-11-5-2-6-12-20)18-34(30,31)26-23(21-13-7-3-8-14-21)33(28,29)22-15-9-4-10-16-22/h2-16,19,23,26H,17-18H2,1H3,(H,25,27)(H,28,29)/t19-,23?/m0/s1
InChIKeyIQQKAFKTTUBILT-HSTJUUNISA-N
XLogP3.52
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[phenyl-[phenyl(phenylmethoxy)phosphoryl]methyl]carbamate
CID 15183613
ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate
CID 101493422
benzyl N-[[methoxy(methyl)phosphoryl]-phenylmethyl]carbamate
CID 134104684
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
[4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid
CID 23506654
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
benzyl N-[(2S)-1-[3-[(1R)-1-hydroxyethyl]phenyl]propan-2-yl]carbamate
CID 58748908
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050

Frequently Asked Questions

What is the IUPAC name of phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid?
The IUPAC name of phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid (CID 135065884) is phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid.
What is the SMILES notation for phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid?
The canonical SMILES for phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid is C[C@@H](CS(=O)(=O)NC(c1ccccc1)P(=O)(O)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid?
The InChIKey is IQQKAFKTTUBILT-HSTJUUNISA-N. The full InChI is InChI=1S/C24H27N2O6PS/c1-19(25-24(27)32-17-20-11-5-2-6-12-20)18-34(30,31)26-23(21-13-7-3-8-14-21)33(28,29)22-15-9-4-10-16-22/h2-16,19,23,26H,17-18H2,1H3,(H,25,27)(H,28,29)/t19-,23?/m0/s1.
What are the key properties of phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid?
phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid has a molecular weight of 502.53 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid is sourced from PubChem (CID 135065884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).