2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

C27H41N3O4S — CID 508331

IUPAC2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(N)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H41N3O4S/c1-20(2)16-17-30(35(33,34)22-14-10-7-11-15-22)19-24(31)23(18-21-12-8-6-9-13-21)29-26(32)25(28)27(3,4)5/h6-15,20,23-25,31H,16-19,28H2,1-5H3,(H,29,32)/t23-,24+,25?/m0/s1
InChIKeyYZFMMKSRMJIELX-ZXABPTRBSA-N
MW503.71 g/mol
LogP3.19
Rot. Bonds12

About 2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (PubChem CID 508331) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is 2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
PubChem CID508331
Molecular FormulaC27H41N3O4S
Molecular Weight503.71 g/mol
Exact Mass503.28
IUPAC Name2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(N)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H41N3O4S/c1-20(2)16-17-30(35(33,34)22-14-10-7-11-15-22)19-24(31)23(18-21-12-8-6-9-13-21)29-26(32)25(28)27(3,4)5/h6-15,20,23-25,31H,16-19,28H2,1-5H3,(H,29,32)/t23-,24+,25?/m0/s1
InChIKeyYZFMMKSRMJIELX-ZXABPTRBSA-N
XLogP3.19
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of 2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (CID 508331) is 2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(N)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is YZFMMKSRMJIELX-ZXABPTRBSA-N. The full InChI is InChI=1S/C27H41N3O4S/c1-20(2)16-17-30(35(33,34)22-14-10-7-11-15-22)19-24(31)23(18-21-12-8-6-9-13-21)29-26(32)25(28)27(3,4)5/h6-15,20,23-25,31H,16-19,28H2,1-5H3,(H,29,32)/t23-,24+,25?/m0/s1.
What are the key properties of 2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 503.71 g/mol, XLogP of 3.19, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 508331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).