[(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid

C27H41N2O10PS — CID 89390072

IUPAC[(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid
SMILESCCCCOP(=O)(O)COc1ccc(C[C@H](NC(=O)O)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H41N2O10PS/c1-5-6-15-39-40(33,34)19-38-23-9-7-21(8-10-23)16-25(28-27(31)32)26(30)18-29(17-20(2)3)41(35,36)24-13-11-22(37-4)12-14-24/h7-14,20,25-26,28,30H,5-6,15-19H2,1-4H3,(H,31,32)(H,33,34)/t25-,26+/m0/s1
InChIKeyIBQKARKIBXSFDE-IZZNHLLZSA-N
MW616.67 g/mol
LogP3.92
Rot. Bonds18

About [(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid

[(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid (PubChem CID 89390072) has the molecular formula C27H41N2O10PS and a molecular weight of 616.67 g/mol. Its IUPAC name is [(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid
PubChem CID89390072
Molecular FormulaC27H41N2O10PS
Molecular Weight616.67 g/mol
Exact Mass616.22
IUPAC Name[(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid
SMILESCCCCOP(=O)(O)COc1ccc(C[C@H](NC(=O)O)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H41N2O10PS/c1-5-6-15-39-40(33,34)19-38-23-9-7-21(8-10-23)16-25(28-27(31)32)26(30)18-29(17-20(2)3)41(35,36)24-13-11-22(37-4)12-14-24/h7-14,20,25-26,28,30H,5-6,15-19H2,1-4H3,(H,31,32)(H,33,34)/t25-,26+/m0/s1
InChIKeyIBQKARKIBXSFDE-IZZNHLLZSA-N
XLogP3.92
TPSA171.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.67
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 70310753
[(3R)-oxolan-3-yl] N-[(2S,3R)-1-(4-butoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 70930685
N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 54511026
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 5276500
oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 16729860
N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 71597514
[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid
CID 59131921
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 75985346
[4-[(2S,3R)-2-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methylphosphonic acid;[4-[(2S,3R)-2-[[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methylphosphonic acid
CID 158104712
pyridin-2-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 508317
[(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid
CID 69013535

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid (CID 89390072) is [(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid is CCCCOP(=O)(O)COc1ccc(C[C@H](NC(=O)O)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid?
The InChIKey is IBQKARKIBXSFDE-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H41N2O10PS/c1-5-6-15-39-40(33,34)19-38-23-9-7-21(8-10-23)16-25(28-27(31)32)26(30)18-29(17-20(2)3)41(35,36)24-13-11-22(37-4)12-14-24/h7-14,20,25-26,28,30H,5-6,15-19H2,1-4H3,(H,31,32)(H,33,34)/t25-,26+/m0/s1.
What are the key properties of [(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid?
[(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid has a molecular weight of 616.67 g/mol, XLogP of 3.92, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 89390072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).