(2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide

C13H19ClN2O2 — CID 79024527

IUPAC(2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-4-11(15)13(17)16-9-5-6-12(10(14)7-9)18-8(2)3/h5-8,11H,4,15H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyGFYQSCGJQMYIRT-NSHDSACASA-N
MW270.76 g/mol
LogP2.80
Rot. Bonds5

About (2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide

(2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide (PubChem CID 79024527) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide
PubChem CID79024527
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name(2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-4-11(15)13(17)16-9-5-6-12(10(14)7-9)18-8(2)3/h5-8,11H,4,15H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyGFYQSCGJQMYIRT-NSHDSACASA-N
XLogP2.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide?
The IUPAC name of (2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide (CID 79024527) is (2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide is CC[C@H](N)C(=O)Nc1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of (2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide?
The InChIKey is GFYQSCGJQMYIRT-NSHDSACASA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-4-11(15)13(17)16-9-5-6-12(10(14)7-9)18-8(2)3/h5-8,11H,4,15H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide?
(2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide has a molecular weight of 270.76 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide is sourced from PubChem (CID 79024527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).