(2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid

C9H18N2O4 — CID 104965263

IUPAC(2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)C(C)(C)CN)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-5(12)6(7(13)14)11-8(15)9(2,3)4-10/h5-6,12H,4,10H2,1-3H3,(H,11,15)(H,13,14)/t5-,6+/m1/s1
InChIKeyUNYBSZXGVXLFND-RITPCOANSA-N
MW218.25 g/mol
LogP-1.08
Rot. Bonds5

About (2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid (PubChem CID 104965263) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid
PubChem CID104965263
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)C(C)(C)CN)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-5(12)6(7(13)14)11-8(15)9(2,3)4-10/h5-6,12H,4,10H2,1-3H3,(H,11,15)(H,13,14)/t5-,6+/m1/s1
InChIKeyUNYBSZXGVXLFND-RITPCOANSA-N
XLogP-1.08
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-amino-2-methylbutanoyl)amino]-3-hydroxybutanoic acid
CID 79805776
(2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid
CID 104964818
2-acetamido-3-hydroxybutanoic acid;2-aminoacetic acid
CID 138543857
3-amino-2,2-dimethyl-N-(5-methylhexan-2-yl)propanamide
CID 63925891
2-[(2-amino-2-methylpropyl)amino]-3-hydroxybutanoic acid
CID 90020733
3-amino-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 115426736
5-amino-2-[(3-amino-2,2-dimethylpropanoyl)amino]-5-oxopentanoic acid
CID 115426530
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 113307659
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]hexanoic acid
CID 107146867
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
(2R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]hexanedioic acid
CID 107835553

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid (CID 104965263) is (2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)C(C)(C)CN)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid?
The InChIKey is UNYBSZXGVXLFND-RITPCOANSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-5(12)6(7(13)14)11-8(15)9(2,3)4-10/h5-6,12H,4,10H2,1-3H3,(H,11,15)(H,13,14)/t5-,6+/m1/s1.
What are the key properties of (2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid has a molecular weight of 218.25 g/mol, XLogP of -1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).