(2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide

C18H21N3O2S — CID 9044547

IUPAC(2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@@H](C)Nc2ccccc2SCC(N)=O)c1
InChIInChI=1S/C18H21N3O2S/c1-12-6-5-7-14(10-12)21-18(23)13(2)20-15-8-3-4-9-16(15)24-11-17(19)22/h3-10,13,20H,11H2,1-2H3,(H2,19,22)(H,21,23)/t13-/m1/s1
InChIKeyBFCACXWBVHLLFL-CYBMUJFWSA-N
MW343.45 g/mol
LogP3.01
Rot. Bonds7

About (2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide

(2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide (PubChem CID 9044547) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide
PubChem CID9044547
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@@H](C)Nc2ccccc2SCC(N)=O)c1
InChIInChI=1S/C18H21N3O2S/c1-12-6-5-7-14(10-12)21-18(23)13(2)20-15-8-3-4-9-16(15)24-11-17(19)22/h3-10,13,20H,11H2,1-2H3,(H2,19,22)(H,21,23)/t13-/m1/s1
InChIKeyBFCACXWBVHLLFL-CYBMUJFWSA-N
XLogP3.01
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-methylphenyl)carbamoylamino]phenyl]sulfanylacetamide
CID 7997045
2-[2-[1-(3-methylphenyl)ethylamino]phenyl]sulfanylacetamide
CID 43786495
2-(2-amino-2-oxoethyl)sulfanyl-N-(3-methylphenyl)benzamide
CID 36676700
2-(2,3-dimethylanilino)-N-(3-methylphenyl)propanamide
CID 46757400
2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 17403822
2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-propan-2-ylphenyl)acetamide
CID 46700581
(2S)-2-(carbamoylamino)-N-(3-methylphenyl)propanamide
CID 32704805
2-(carbamoylamino)-N-(3-methylphenyl)propanamide
CID 24643360
(2R)-2-(3-methylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 39415589
(2S)-2-(methylamino)-N-(3-methylphenyl)propanamide
CID 59393630
(2R)-2-(3-bromoanilino)-N-(3-methylphenyl)propanamide
CID 2464663
2-(4-fluoroanilino)-N-(3-methylphenyl)propanamide
CID 46757746

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide?
The IUPAC name of (2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide (CID 9044547) is (2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)[C@@H](C)Nc2ccccc2SCC(N)=O)c1.
What is the InChIKey of (2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide?
The InChIKey is BFCACXWBVHLLFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-6-5-7-14(10-12)21-18(23)13(2)20-15-8-3-4-9-16(15)24-11-17(19)22/h3-10,13,20H,11H2,1-2H3,(H2,19,22)(H,21,23)/t13-/m1/s1.
What are the key properties of (2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide?
(2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide has a molecular weight of 343.45 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 9044547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).