(2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

C21H26N2O5S — CID 127044650

IUPAC(2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESCC(C)(C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)22-19(24)14-13-18(20(25)26)23-29(27,28)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18,23H,13-14H2,1-3H3,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyGXOLJFRWPSOMRZ-SFHVURJKSA-N
MW418.52 g/mol
LogP2.78
Rot. Bonds8

About (2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

(2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (PubChem CID 127044650) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
PubChem CID127044650
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESCC(C)(C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)22-19(24)14-13-18(20(25)26)23-29(27,28)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18,23H,13-14H2,1-3H3,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyGXOLJFRWPSOMRZ-SFHVURJKSA-N
XLogP2.78
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

BOC-piperidinyl glycine derivative, 32
CID 44143594
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 513403
2-[(4-Phenylphenyl)sulfonylamino]pentanedioic acid
CID 644601
N-(biphenyl-4-ylsulfonyl)-D-leucine
CID 25271580
BOC-piperidinyl glycine derivative, 33
CID 44143595
(2R)-2-[(4-phenylphenyl)sulfonylamino]pentanedioic acid
CID 7257957
5-(Benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168276868
5-(Ethylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168294234
(2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57398991
(2S)-5-amino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 59910497
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-phenylacetyl)amino]hexanoic acid
CID 513402
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid
CID 513404

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (CID 127044650) is (2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is CC(C)(C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is GXOLJFRWPSOMRZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-21(2,3)22-19(24)14-13-18(20(25)26)23-29(27,28)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18,23H,13-14H2,1-3H3,(H,22,24)(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
(2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 418.52 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 127044650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).