(2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide

C12H17N3O4 — CID 57029014

IUPAC(2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide
SMILESNC(=O)CC[C@@H](NCc1cccc(O)c1O)C(N)=O
InChIInChI=1S/C12H17N3O4/c13-10(17)5-4-8(12(14)19)15-6-7-2-1-3-9(16)11(7)18/h1-3,8,15-16,18H,4-6H2,(H2,13,17)(H2,14,19)/t8-/m1/s1
InChIKeySRPVGXPJSQOGNB-MRVPVSSYSA-N
MW267.28 g/mol
LogP-0.69
Rot. Bonds7

About (2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide

(2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide (PubChem CID 57029014) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide.

Molecular Properties

Compound Name(2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide
PubChem CID57029014
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide
SMILESNC(=O)CC[C@@H](NCc1cccc(O)c1O)C(N)=O
InChIInChI=1S/C12H17N3O4/c13-10(17)5-4-8(12(14)19)15-6-7-2-1-3-9(16)11(7)18/h1-3,8,15-16,18H,4-6H2,(H2,13,17)(H2,14,19)/t8-/m1/s1
InChIKeySRPVGXPJSQOGNB-MRVPVSSYSA-N
XLogP-0.69
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3-dihydroxyphenyl)methylamino]butanamide
CID 61319309
2-[(2-hydroxyphenyl)methylamino]-3-methoxypropanamide
CID 115774727
(2R)-5-amino-2-[(2,3-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107829776
2-[2-[(2,3-dihydroxyphenyl)methylamino]phenyl]acetamide
CID 61317267
(2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid
CID 67619717
[(1,5-diamino-1,5-dioxopentan-2-yl)amino]methylphosphonic acid
CID 23728613
4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide
CID 61317470
2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 61318874
3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol
CID 115978637
2-(benzenesulfonamido)pentanediamide
CID 71384470
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
CID 85204947

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide?
The IUPAC name of (2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide (CID 57029014) is (2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide.
What is the SMILES notation for (2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide?
The canonical SMILES for (2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide is NC(=O)CC[C@@H](NCc1cccc(O)c1O)C(N)=O.
What is the InChIKey of (2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide?
The InChIKey is SRPVGXPJSQOGNB-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17N3O4/c13-10(17)5-4-8(12(14)19)15-6-7-2-1-3-9(16)11(7)18/h1-3,8,15-16,18H,4-6H2,(H2,13,17)(H2,14,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide?
(2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide has a molecular weight of 267.28 g/mol, XLogP of -0.69, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide is sourced from PubChem (CID 57029014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).