(2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide

C11H13N3O4S2 — CID 87674165

IUPAC(2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide
SMILESCS(=O)(=O)NC(=O)[C@H](CS)Nc1nc2ccccc2o1
InChIInChI=1S/C11H13N3O4S2/c1-20(16,17)14-10(15)8(6-19)13-11-12-7-4-2-3-5-9(7)18-11/h2-5,8,19H,6H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyDJWJXWRBGMKQMF-QMMMGPOBSA-N
MW315.38 g/mol
LogP0.61
Rot. Bonds5

About (2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide

(2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide (PubChem CID 87674165) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide
PubChem CID87674165
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC Name(2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide
SMILESCS(=O)(=O)NC(=O)[C@H](CS)Nc1nc2ccccc2o1
InChIInChI=1S/C11H13N3O4S2/c1-20(16,17)14-10(15)8(6-19)13-11-12-7-4-2-3-5-9(7)18-11/h2-5,8,19H,6H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyDJWJXWRBGMKQMF-QMMMGPOBSA-N
XLogP0.61
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid
CID 167988946
2-(1,3-benzoxazol-2-ylamino)hexanoic acid
CID 54895714
1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate
CID 640725
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid
CID 67089771
2-(1,3-benzoxazol-2-ylamino)-2-phenylacetic acid
CID 62111311
methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate
CID 44546117
methyl 3-(1,3-benzoxazol-2-ylamino)-2-methylpropanoate
CID 67445136
N-(3-methylpentan-2-yl)-1,3-benzoxazol-2-amine
CID 61397667
(2S)-2-(1,3-benzoxazol-2-ylamino)-N,2-diphenylacetamide
CID 94546889
N-(1-phenylethyl)-1,3-benzoxazol-2-amine
CID 47146208
3-(1,3-benzoxazol-2-ylamino)-2-methoxypropanoic acid
CID 106108341
N-benzhydryl-1,3-benzoxazol-2-amine
CID 24632077

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide?
The IUPAC name of (2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide (CID 87674165) is (2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide.
What is the SMILES notation for (2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide?
The canonical SMILES for (2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide is CS(=O)(=O)NC(=O)[C@H](CS)Nc1nc2ccccc2o1.
What is the InChIKey of (2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide?
The InChIKey is DJWJXWRBGMKQMF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N3O4S2/c1-20(16,17)14-10(15)8(6-19)13-11-12-7-4-2-3-5-9(7)18-11/h2-5,8,19H,6H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide?
(2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide has a molecular weight of 315.38 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide is sourced from PubChem (CID 87674165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).