(4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid

C15H22ClNO5S — CID 141235325

IUPAC(4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCS(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO5S/c1-15(2,3)22-14(18)17-13(5-4-10-23(19,20)21)11-6-8-12(16)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,17,18)(H,19,20,21)/t13-/m0/s1
InChIKeyGWBZLGOMEZEDTG-ZDUSSCGKSA-N
MW363.86 g/mol
LogP3.57
Rot. Bonds6

About (4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid

(4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid (PubChem CID 141235325) has the molecular formula C15H22ClNO5S and a molecular weight of 363.86 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
PubChem CID141235325
Molecular FormulaC15H22ClNO5S
Molecular Weight363.86 g/mol
Exact Mass363.09
IUPAC Name(4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCS(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO5S/c1-15(2,3)22-14(18)17-13(5-4-10-23(19,20)21)11-6-8-12(16)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,17,18)(H,19,20,21)/t13-/m0/s1
InChIKeyGWBZLGOMEZEDTG-ZDUSSCGKSA-N
XLogP3.57
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.86
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[4-[1-(4-chlorophenyl)propylamino]butan-2-yl]carbamate
CID 107247097
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[1-(4-chlorophenyl)propylamino]carbamate
CID 107237406
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
CID 11242589
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?
The IUPAC name of (4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid (CID 141235325) is (4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid is CC(C)(C)OC(=O)N[C@@H](CCCS(=O)(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?
The InChIKey is GWBZLGOMEZEDTG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22ClNO5S/c1-15(2,3)22-14(18)17-13(5-4-10-23(19,20)21)11-6-8-12(16)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,17,18)(H,19,20,21)/t13-/m0/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?
(4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid has a molecular weight of 363.86 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid is sourced from PubChem (CID 141235325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).