(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide

C13H20N2O2 — CID 22690639

IUPAC(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
SMILESCOc1ccc(CNC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C13H20N2O2/c1-9(2)12(14)13(16)15-8-10-4-6-11(17-3)7-5-10/h4-7,9,12H,8,14H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyXFIGDNDEWOITCP-LBPRGKRZSA-N
MW236.31 g/mol
LogP1.29
Rot. Bonds5

About (2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide

(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide (PubChem CID 22690639) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
PubChem CID22690639
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
SMILESCOc1ccc(CNC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C13H20N2O2/c1-9(2)12(14)13(16)15-8-10-4-6-11(17-3)7-5-10/h4-7,9,12H,8,14H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyXFIGDNDEWOITCP-LBPRGKRZSA-N
XLogP1.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
(2R)-2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbutanamide
CID 79012907
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-[(6-methoxynaphthalen-2-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119699304
(2R)-N-[(4-methoxyphenyl)methyl]-2-(propan-2-ylamino)propanamide
CID 9114874
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-3-methylbutanamide
CID 79012217
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
CID 61250496
(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
CID 119297048
N-[(4-methoxyphenyl)methyl]-3-methyl-2-(methylaminomethyl)butanamide
CID 115187709

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide (CID 22690639) is (2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide is COc1ccc(CNC(=O)[C@@H](N)C(C)C)cc1.
What is the InChIKey of (2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide?
The InChIKey is XFIGDNDEWOITCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)12(14)13(16)15-8-10-4-6-11(17-3)7-5-10/h4-7,9,12H,8,14H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide?
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide has a molecular weight of 236.31 g/mol, XLogP of 1.29, 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-[(4-methoxyphenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 22690639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).