(2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid

C9H15N3O4 — CID 107824702

IUPAC(2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)CNC1CC1)C(=O)O
InChIInChI=1S/C9H15N3O4/c10-7(13)3-6(9(15)16)12-8(14)4-11-5-1-2-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyVETWLUXOUKFCJR-LURJTMIESA-N
MW229.24 g/mol
LogP-1.82
Rot. Bonds7

About (2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid (PubChem CID 107824702) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is (2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid
PubChem CID107824702
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name(2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)CNC1CC1)C(=O)O
InChIInChI=1S/C9H15N3O4/c10-7(13)3-6(9(15)16)12-8(14)4-11-5-1-2-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyVETWLUXOUKFCJR-LURJTMIESA-N
XLogP-1.82
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[3-(cyclopropylamino)propanoylamino]-4-oxobutanoic acid
CID 61158477
(2S)-2-[[2-(cyclopropylamino)acetyl]amino]pentanedioic acid
CID 61160783
4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 61158475
2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid
CID 24700920
(2S)-2-[[2-(cyclopentylamino)acetyl]amino]-4-hydroxybutanoic acid
CID 114005220
3-[[2-(cyclopropylamino)acetyl]amino]butanoic acid
CID 61160049
(2S)-4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87286441
5-amino-2-[3-(cyclopropylamino)propanoylamino]-5-oxopentanoic acid
CID 61156701
2-[[2-(cyclopropylamino)acetyl]amino]propanamide
CID 60842858
(2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 110837443
methyl 2-[[2-(cyclopropylamino)acetyl]amino]propanoate
CID 60687311
(2R)-4-amino-2-(3-aminobutanoylamino)-4-oxobutanoic acid
CID 103870227

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid (CID 107824702) is (2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)CNC1CC1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is VETWLUXOUKFCJR-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N3O4/c10-7(13)3-6(9(15)16)12-8(14)4-11-5-1-2-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 229.24 g/mol, XLogP of -1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107824702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).