[(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C22H31N3O6S — CID 87740968

IUPAC[(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCCC(CC)ON(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C22H31N3O6S/c1-3-18(4-2)31-25(32(29,30)19-12-8-11-17(23)14-19)15-21(26)20(24-22(27)28)13-16-9-6-5-7-10-16/h5-12,14,18,20-21,24,26H,3-4,13,15,23H2,1-2H3,(H,27,28)/t20-,21-/m0/s1
InChIKeyVZKZRHNNRKPIPI-SFTDATJTSA-N
MW465.57 g/mol
LogP2.62
Rot. Bonds12

About [(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 87740968) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is [(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID87740968
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Name[(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCCC(CC)ON(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C22H31N3O6S/c1-3-18(4-2)31-25(32(29,30)19-12-8-11-17(23)14-19)15-21(26)20(24-22(27)28)13-16-9-6-5-7-10-16/h5-12,14,18,20-21,24,26H,3-4,13,15,23H2,1-2H3,(H,27,28)/t20-,21-/m0/s1
InChIKeyVZKZRHNNRKPIPI-SFTDATJTSA-N
XLogP2.62
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740373
tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997008
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87919340
[(2S,3R)-4-[[3-[(2-amino-2-oxoethyl)amino]phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57264410
[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 154323246
N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 91193224
[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87508645
N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane
CID 160932056
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356275
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740680
[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740746
[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68932933

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 87740968) is [(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CCC(CC)ON(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1cccc(N)c1.
What is the InChIKey of [(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is VZKZRHNNRKPIPI-SFTDATJTSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-3-18(4-2)31-25(32(29,30)19-12-8-11-17(23)14-19)15-21(26)20(24-22(27)28)13-16-9-6-5-7-10-16/h5-12,14,18,20-21,24,26H,3-4,13,15,23H2,1-2H3,(H,27,28)/t20-,21-/m0/s1.
What are the key properties of [(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 465.57 g/mol, XLogP of 2.62, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87740968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).