(2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide

C14H18Cl2N2O2 — CID 96532965

IUPAC(2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@@H](NC(=O)[C@@H](C)c1c(Cl)cccc1Cl)C(N)=O
InChIInChI=1S/C14H18Cl2N2O2/c1-7(2)12(13(17)19)18-14(20)8(3)11-9(15)5-4-6-10(11)16/h4-8,12H,1-3H3,(H2,17,19)(H,18,20)/t8-,12+/m0/s1
InChIKeyNOBSSHQOHPYHLL-QPUJVOFHSA-N
MW317.22 g/mol
LogP2.72
Rot. Bonds5

About (2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide

(2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide (PubChem CID 96532965) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide
PubChem CID96532965
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name(2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@@H](NC(=O)[C@@H](C)c1c(Cl)cccc1Cl)C(N)=O
InChIInChI=1S/C14H18Cl2N2O2/c1-7(2)12(13(17)19)18-14(20)8(3)11-9(15)5-4-6-10(11)16/h4-8,12H,1-3H3,(H2,17,19)(H,18,20)/t8-,12+/m0/s1
InChIKeyNOBSSHQOHPYHLL-QPUJVOFHSA-N
XLogP2.72
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-chlorobenzamide
CID 106343673
2-(2,6-dichlorophenyl)-2-(propan-2-ylamino)acetamide
CID 60787013
(2R)-2-(2,6-dichlorophenyl)-N-(2-sulfamoylethyl)propanamide
CID 95282761
2-[(2-chloro-6-methoxyphenyl)methylamino]-3-methylbutanamide
CID 106344568
2-(2-aminopropanoylamino)-3-methylbutanamide
CID 22282408
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-3-methylbutanamide
CID 106344993
2-[(3-amino-2-phenylpropanoyl)amino]-3-methylbutanamide
CID 106344661
2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide
CID 71999443
1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 114176556
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide
CID 103187229
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-bromo-3-chlorobenzamide
CID 124589162
(2R)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanamide
CID 97261258

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide?
The IUPAC name of (2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide (CID 96532965) is (2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide is CC(C)[C@@H](NC(=O)[C@@H](C)c1c(Cl)cccc1Cl)C(N)=O.
What is the InChIKey of (2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide?
The InChIKey is NOBSSHQOHPYHLL-QPUJVOFHSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c1-7(2)12(13(17)19)18-14(20)8(3)11-9(15)5-4-6-10(11)16/h4-8,12H,1-3H3,(H2,17,19)(H,18,20)/t8-,12+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide?
(2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide has a molecular weight of 317.22 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-(2,6-dichlorophenyl)propanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 96532965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).