(2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide

C11H15N3O3 — CID 96913231

IUPAC(2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide
SMILESNC(=O)C[C@H](N)C(=O)NCc1ccccc1O
InChIInChI=1S/C11H15N3O3/c12-8(5-10(13)16)11(17)14-6-7-3-1-2-4-9(7)15/h1-4,8,15H,5-6,12H2,(H2,13,16)(H,14,17)/t8-/m0/s1
InChIKeyREBFYUJGGMIWJK-QMMMGPOBSA-N
MW237.26 g/mol
LogP-0.79
Rot. Bonds5

About (2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide

(2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide (PubChem CID 96913231) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide
PubChem CID96913231
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name(2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide
SMILESNC(=O)C[C@H](N)C(=O)NCc1ccccc1O
InChIInChI=1S/C11H15N3O3/c12-8(5-10(13)16)11(17)14-6-7-3-1-2-4-9(7)15/h1-4,8,15H,5-6,12H2,(H2,13,16)(H,14,17)/t8-/m0/s1
InChIKeyREBFYUJGGMIWJK-QMMMGPOBSA-N
XLogP-0.79
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[[2-(methoxymethyl)phenyl]methyl]butanediamide;hydrochloride
CID 119956519
2-amino-N-(pyridin-2-ylmethyl)butanediamide
CID 60847401
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide
CID 131861350
2-amino-N-[(2-methoxy-3-pyridinyl)methyl]butanediamide
CID 54927008
3-amino-N-[(2-hydroxyphenyl)methyl]-2-methylbutanamide
CID 114332302
2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide
CID 103109428
2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide
CID 60971806
2-amino-N-[(2-hydroxyphenyl)methyl]-5-methoxypentanamide
CID 114332295
2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide
CID 61247861
2-amino-N-(thiophen-3-ylmethyl)butanediamide
CID 63246274
2-amino-N-[(2,4-dimethoxyphenyl)methyl]butanediamide;hydrochloride
CID 119956336
2-amino-N-phenylbutanediamide;dihydrochloride
CID 70455433

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide?
The IUPAC name of (2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide (CID 96913231) is (2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide?
The canonical SMILES for (2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide is NC(=O)C[C@H](N)C(=O)NCc1ccccc1O.
What is the InChIKey of (2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide?
The InChIKey is REBFYUJGGMIWJK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O3/c12-8(5-10(13)16)11(17)14-6-7-3-1-2-4-9(7)15/h1-4,8,15H,5-6,12H2,(H2,13,16)(H,14,17)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide?
(2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide has a molecular weight of 237.26 g/mol, XLogP of -0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide is sourced from PubChem (CID 96913231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).