(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid

C9H15N3O6 — CID 134318711

IUPAC(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid
SMILESCCC(NC(=O)[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C9H15N3O6/c1-2-4(7(15)11-3-5(13)14)12-8(16)6(10)9(17)18/h4,6H,2-3,10H2,1H3,(H,11,15)(H,12,16)(H,13,14)(H,17,18)/t4?,6-/m0/s1
InChIKeyHPCWRXNKDWNMLG-RZKHNPSRSA-N
MW261.23 g/mol
LogP-2.51
Rot. Bonds7

About (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid

(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid (PubChem CID 134318711) has the molecular formula C9H15N3O6 and a molecular weight of 261.23 g/mol. Its IUPAC name is (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid
PubChem CID134318711
Molecular FormulaC9H15N3O6
Molecular Weight261.23 g/mol
Exact Mass261.10
IUPAC Name(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid
SMILESCCC(NC(=O)[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C9H15N3O6/c1-2-4(7(15)11-3-5(13)14)12-8(16)6(10)9(17)18/h4,6H,2-3,10H2,1H3,(H,11,15)(H,12,16)(H,13,14)(H,17,18)/t4?,6-/m0/s1
InChIKeyHPCWRXNKDWNMLG-RZKHNPSRSA-N
XLogP-2.51
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 5-2.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid
CID 59990912
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18501869
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18297703
2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetic acid
CID 18218293
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid
CID 18500909
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18295071
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18293936
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-ethylbutanamide;hydrochloride
CID 158763215
2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 145457797
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetic acid
CID 18219014
2-[[4-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18235414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid (CID 134318711) is (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid is CCC(NC(=O)[C@H](N)C(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid?
The InChIKey is HPCWRXNKDWNMLG-RZKHNPSRSA-N. The full InChI is InChI=1S/C9H15N3O6/c1-2-4(7(15)11-3-5(13)14)12-8(16)6(10)9(17)18/h4,6H,2-3,10H2,1H3,(H,11,15)(H,12,16)(H,13,14)(H,17,18)/t4?,6-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid?
(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid has a molecular weight of 261.23 g/mol, XLogP of -2.51, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 134318711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).