(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide

C14H20ClN3O2 — CID 81424178

IUPAC(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C14H20ClN3O2/c1-8(2)13(16)14(20)17-7-12(19)18-11-6-4-5-10(15)9(11)3/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyMFRUBQJIAQASQL-ZDUSSCGKSA-N
MW297.79 g/mol
LogP1.69
Rot. Bonds5

About (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 81424178) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
PubChem CID81424178
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C14H20ClN3O2/c1-8(2)13(16)14(20)17-7-12(19)18-11-6-4-5-10(15)9(11)3/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyMFRUBQJIAQASQL-ZDUSSCGKSA-N
XLogP1.69
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 119271120
2-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-3-methylpentanamide
CID 119762097
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
(2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82963468
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide
CID 146150404
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
2-amino-N-(3-chloro-2-methylphenyl)-3,3-dimethylbutanamide
CID 76892391
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 27676992
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dichlorophenyl)propanamide
CID 38926559
(2S)-2-amino-N-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 82963467
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide (CID 81424178) is (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide is Cc1c(Cl)cccc1NC(=O)CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is MFRUBQJIAQASQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-8(2)13(16)14(20)17-7-12(19)18-11-6-4-5-10(15)9(11)3/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 297.79 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 81424178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).