(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide

C12H16Cl2N2O — CID 57022701

IUPAC(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C12H16Cl2N2O/c1-7(2)11(15)12(17)16-6-8-4-3-5-9(13)10(8)14/h3-5,7,11H,6,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyCKUTZEWIDKJGOP-NSHDSACASA-N
MW275.18 g/mol
LogP2.59
Rot. Bonds4

About (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide

(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide (PubChem CID 57022701) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide
PubChem CID57022701
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC Name(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C12H16Cl2N2O/c1-7(2)11(15)12(17)16-6-8-4-3-5-9(13)10(8)14/h3-5,7,11H,6,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyCKUTZEWIDKJGOP-NSHDSACASA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
CID 81318494
methyl N-[(2,3-dichlorophenyl)methyl]carbamate
CID 11673101
5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 134107047
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
(2S)-2-amino-N-[(2,6-dichlorophenyl)methyl]propanamide
CID 66568204
3-amino-N-[(2,3-dichlorophenyl)methyl]-2-oxopropanamide
CID 148837488
(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide
CID 61259162
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81424178
1-(2,3-dichlorophenyl)-3-(propan-2-ylamino)propan-2-one
CID 107311300
(2S)-2-amino-N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide
CID 120834323
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 119271120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide (CID 57022701) is (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCc1cccc(Cl)c1Cl.
What is the InChIKey of (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide?
The InChIKey is CKUTZEWIDKJGOP-NSHDSACASA-N. The full InChI is InChI=1S/C12H16Cl2N2O/c1-7(2)11(15)12(17)16-6-8-4-3-5-9(13)10(8)14/h3-5,7,11H,6,15H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide?
(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide has a molecular weight of 275.18 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 57022701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).