(2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide

C13H17Cl2N3O2 — CID 122563064

IUPAC(2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)NCc1cc(Cl)ccc1Cl)C(N)=O
InChIInChI=1S/C13H17Cl2N3O2/c1-7(2)11(12(16)19)18-13(20)17-6-8-5-9(14)3-4-10(8)15/h3-5,7,11H,6H2,1-2H3,(H2,16,19)(H2,17,18,20)/t11-/m0/s1
InChIKeyQNSCFNORFJYMMO-NSHDSACASA-N
MW318.20 g/mol
LogP2.30
Rot. Bonds5

About (2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide

(2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide (PubChem CID 122563064) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is (2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide
PubChem CID122563064
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Name(2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)NCc1cc(Cl)ccc1Cl)C(N)=O
InChIInChI=1S/C13H17Cl2N3O2/c1-7(2)11(12(16)19)18-13(20)17-6-8-5-9(14)3-4-10(8)15/h3-5,7,11H,6H2,1-2H3,(H2,16,19)(H2,17,18,20)/t11-/m0/s1
InChIKeyQNSCFNORFJYMMO-NSHDSACASA-N
XLogP2.30
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide
CID 119059639
2-[(2,5-dichlorophenyl)methylcarbamoylamino]pentanoic acid
CID 65315785
(2R)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanamide
CID 97261258
1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 47216838
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
4-amino-1-(2,5-dichlorophenyl)-5-methylhexan-2-one
CID 116606347
2-[(3,4-dichlorophenyl)methylcarbamoylamino]propanamide
CID 69169188
1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 115982757
2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 61182988
3-[(2,5-dichlorophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115761702
1-chloro-N-[(2,5-dichlorophenyl)methyl]-3-methylbutan-2-amine
CID 79244144

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide (CID 122563064) is (2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)NCc1cc(Cl)ccc1Cl)C(N)=O.
What is the InChIKey of (2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide?
The InChIKey is QNSCFNORFJYMMO-NSHDSACASA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-7(2)11(12(16)19)18-13(20)17-6-8-5-9(14)3-4-10(8)15/h3-5,7,11H,6H2,1-2H3,(H2,16,19)(H2,17,18,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide?
(2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide has a molecular weight of 318.20 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide is sourced from PubChem (CID 122563064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).