(3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid

C7H14N2O5 — CID 22791850

IUPAC(3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NC(CO)CO
InChIInChI=1S/C7H14N2O5/c8-5(1-6(12)13)7(14)9-4(2-10)3-11/h4-5,10-11H,1-3,8H2,(H,9,14)(H,12,13)/t5-/m0/s1
InChIKeyWIQRFAVIEYRRBG-YFKPBYRVSA-N
MW206.20 g/mol
LogP-2.74
Rot. Bonds6

About (3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid

(3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid (PubChem CID 22791850) has the molecular formula C7H14N2O5 and a molecular weight of 206.20 g/mol. Its IUPAC name is (3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid
PubChem CID22791850
Molecular FormulaC7H14N2O5
Molecular Weight206.20 g/mol
Exact Mass206.09
IUPAC Name(3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NC(CO)CO
InChIInChI=1S/C7H14N2O5/c8-5(1-6(12)13)7(14)9-4(2-10)3-11/h4-5,10-11H,1-3,8H2,(H,9,14)(H,12,13)/t5-/m0/s1
InChIKeyWIQRFAVIEYRRBG-YFKPBYRVSA-N
XLogP-2.74
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-2.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
CID 107222531
(3S)-3-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22823992
2-amino-N-(1,3-dihydroxypropan-2-yl)butanamide
CID 65314270
(3R)-3-amino-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18341314
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
3-amino-4-hydrazinyl-4-oxobutanoic acid
CID 18780182
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 23585844
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 52950605
3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride
CID 138991140
(3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid
CID 87235312

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid (CID 22791850) is (3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)NC(CO)CO.
What is the InChIKey of (3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid?
The InChIKey is WIQRFAVIEYRRBG-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14N2O5/c8-5(1-6(12)13)7(14)9-4(2-10)3-11/h4-5,10-11H,1-3,8H2,(H,9,14)(H,12,13)/t5-/m0/s1.
What are the key properties of (3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid?
(3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid has a molecular weight of 206.20 g/mol, XLogP of -2.74, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 22791850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).