3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid

C7H12N2O5 — CID 22824551

IUPAC3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
SMILESC[C@@H](NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4?/m1/s1
InChIKeyDVUFTQLHHHJEMK-SYPWQXSBSA-N
MW204.18 g/mol
LogP-1.62
Rot. Bonds5

About 3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid

3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid (PubChem CID 22824551) has the molecular formula C7H12N2O5 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
PubChem CID22824551
Molecular FormulaC7H12N2O5
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Name3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
SMILESC[C@@H](NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4?/m1/s1
InChIKeyDVUFTQLHHHJEMK-SYPWQXSBSA-N
XLogP-1.62
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175941591
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoic acid
CID 18218968
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246522
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate
CID 21447998
3-amino-4-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 23058113
(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]propanoic acid
CID 11949297
4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653335
(2R)-2-[[(2R)-2,3-diaminopropanoyl]amino]propanoic acid;dihydrochloride
CID 11949294
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248799
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 22652915

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid (CID 22824551) is 3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid is C[C@@H](NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid?
The InChIKey is DVUFTQLHHHJEMK-SYPWQXSBSA-N. The full InChI is InChI=1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4?/m1/s1.
What are the key properties of 3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid?
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 204.18 g/mol, XLogP of -1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22824551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).