N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide

C22H32N4O2S — CID 142895950

IUPACN-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide
SMILESCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CNC)Sc1ccc(N)cc1
InChIInChI=1S/C22H32N4O2S/c1-3-13-26(29-19-11-9-18(23)10-12-19)16-21(27)20(25-22(28)15-24-2)14-17-7-5-4-6-8-17/h4-12,20-21,24,27H,3,13-16,23H2,1-2H3,(H,25,28)/t20-,21+/m0/s1
InChIKeyXNKWULOZMZURTQ-LEWJYISDSA-N
MW416.59 g/mol
LogP2.30
Rot. Bonds12

About N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide

N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide (PubChem CID 142895950) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide
PubChem CID142895950
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameN-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide
SMILESCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CNC)Sc1ccc(N)cc1
InChIInChI=1S/C22H32N4O2S/c1-3-13-26(29-19-11-9-18(23)10-12-19)16-21(27)20(25-22(28)15-24-2)14-17-7-5-4-6-8-17/h4-12,20-21,24,27H,3,13-16,23H2,1-2H3,(H,25,28)/t20-,21+/m0/s1
InChIKeyXNKWULOZMZURTQ-LEWJYISDSA-N
XLogP2.30
TPSA90.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane
CID 142895949
benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10300405
(2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 22885860
2-(methylamino)-N-(1-phenylbutan-2-yl)acetamide
CID 119766326
(2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide
CID 67637907
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide
CID 18694321
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68687987
butane;ethane;methoxymethyl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 142066892
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate
CID 178102356

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide?
The IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide (CID 142895950) is N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide?
The canonical SMILES for N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide is CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CNC)Sc1ccc(N)cc1.
What is the InChIKey of N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide?
The InChIKey is XNKWULOZMZURTQ-LEWJYISDSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-3-13-26(29-19-11-9-18(23)10-12-19)16-21(27)20(25-22(28)15-24-2)14-17-7-5-4-6-8-17/h4-12,20-21,24,27H,3,13-16,23H2,1-2H3,(H,25,28)/t20-,21+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide?
N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide has a molecular weight of 416.59 g/mol, XLogP of 2.30, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide is sourced from PubChem (CID 142895950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).