(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide

C14H20ClN3O2S — CID 104907146

IUPAC(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)[C@H](N)CCSC)c1
InChIInChI=1S/C14H20ClN3O2S/c1-3-13(19)17-9-4-5-10(15)12(8-9)18-14(20)11(16)6-7-21-2/h4-5,8,11H,3,6-7,16H2,1-2H3,(H,17,19)(H,18,20)/t11-/m1/s1
InChIKeyWPQQFWZNNCVBCA-LLVKDONJSA-N
MW329.85 g/mol
LogP2.71
Rot. Bonds7

About (2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide

(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide (PubChem CID 104907146) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is (2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide
PubChem CID104907146
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)[C@H](N)CCSC)c1
InChIInChI=1S/C14H20ClN3O2S/c1-3-13(19)17-9-4-5-10(15)12(8-9)18-14(20)11(16)6-7-21-2/h4-5,8,11H,3,6-7,16H2,1-2H3,(H,17,19)(H,18,20)/t11-/m1/s1
InChIKeyWPQQFWZNNCVBCA-LLVKDONJSA-N
XLogP2.71
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate
CID 104907294
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
CID 61179812
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
CID 61179378
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
3-amino-N-[2-chloro-5-(propanoylamino)phenyl]propanamide
CID 43701444
(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 104906873
(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylsulfanylbutanamide
CID 61155646
2-amino-N-[2-chloro-5-(methanesulfonamido)phenyl]pentanamide
CID 43706825
(2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 79025428

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide (CID 104907146) is (2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide is CCC(=O)Nc1ccc(Cl)c(NC(=O)[C@H](N)CCSC)c1.
What is the InChIKey of (2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is WPQQFWZNNCVBCA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-3-13(19)17-9-4-5-10(15)12(8-9)18-14(20)11(16)6-7-21-2/h4-5,8,11H,3,6-7,16H2,1-2H3,(H,17,19)(H,18,20)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide?
(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide has a molecular weight of 329.85 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 104907146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).