(2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid

C12H17N3O4 — CID 93306101

IUPAC(2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1ccnc(N(C)C)c1)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-7(16)10(12(18)19)14-11(17)8-4-5-13-9(6-8)15(2)3/h4-7,10,16H,1-3H3,(H,14,17)(H,18,19)/t7-,10+/m1/s1
InChIKeyWESWZQVEENQUPN-XCBNKYQSSA-N
MW267.29 g/mol
LogP-0.29
Rot. Bonds5

About (2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 93306101) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID93306101
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name(2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1ccnc(N(C)C)c1)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-7(16)10(12(18)19)14-11(17)8-4-5-13-9(6-8)15(2)3/h4-7,10,16H,1-3H3,(H,14,17)(H,18,19)/t7-,10+/m1/s1
InChIKeyWESWZQVEENQUPN-XCBNKYQSSA-N
XLogP-0.29
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid
CID 43353682
(2S)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-4-methylpentanoic acid
CID 61155509
2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 43171682
(2S)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]pentanoic acid
CID 93252378
(2S)-4-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-2-hydroxybutanoic acid
CID 114006582
(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 104964409
2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-methoxypropanoic acid
CID 81076482
2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-4-methoxybutanoic acid
CID 62480013
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
(2R)-3-methyl-2-[(2-methylpyridine-4-carbonyl)amino]butanoic acid
CID 106752669
N-(3-amino-2-hydroxy-3-oxopropyl)-2-(dimethylamino)pyridine-4-carboxamide
CID 114152484
2-[[[2-(dimethylamino)pyridine-4-carbonyl]amino]methyl]pentanoic acid
CID 65223408

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid (CID 93306101) is (2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)c1ccnc(N(C)C)c1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is WESWZQVEENQUPN-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(16)10(12(18)19)14-11(17)8-4-5-13-9(6-8)15(2)3/h4-7,10,16H,1-3H3,(H,14,17)(H,18,19)/t7-,10+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 267.29 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 93306101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).