(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid

C7H12N2O5 — CID 7019995

IUPAC(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCCC(=O)O
InChIInChI=1S/C7H12N2O5/c8-4(3-6(12)13)7(14)9-2-1-5(10)11/h4H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyQEBITXUQTVPCSL-BYPYZUCNSA-N
MW204.18 g/mol
LogP-1.62
Rot. Bonds6

About (3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid

(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 7019995) has the molecular formula C7H12N2O5 and a molecular weight of 204.18 g/mol. Its IUPAC name is (3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
PubChem CID7019995
Molecular FormulaC7H12N2O5
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Name(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCCC(=O)O
InChIInChI=1S/C7H12N2O5/c8-4(3-6(12)13)7(14)9-2-1-5(10)11/h4H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyQEBITXUQTVPCSL-BYPYZUCNSA-N
XLogP-1.62
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
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

4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]heptanoic acid
CID 64894801
4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid
CID 64894994
3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 64896520
2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid
CID 174603133
3-amino-4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 79400915
3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid
CID 64895666
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
CID 87588686
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
(3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid
CID 88681060
3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
CID 87503662

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid (CID 7019995) is (3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)NCCC(=O)O.
What is the InChIKey of (3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid?
The InChIKey is QEBITXUQTVPCSL-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H12N2O5/c8-4(3-6(12)13)7(14)9-2-1-5(10)11/h4H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1.
What are the key properties of (3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid?
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid has a molecular weight of 204.18 g/mol, XLogP of -1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 7019995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).