(2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid

C9H14N2O3 — CID 155579016

IUPAC(2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid
SMILESC=C(C[C@H](N)C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C9H14N2O3/c1-5(4-7(10)9(13)14)8(12)11-6-2-3-6/h6-7H,1-4,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyJVCGBJPBYLJWLG-ZETCQYMHSA-N
MW198.22 g/mol
LogP-0.38
Rot. Bonds5

About (2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid

(2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid (PubChem CID 155579016) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid
PubChem CID155579016
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid
SMILESC=C(C[C@H](N)C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C9H14N2O3/c1-5(4-7(10)9(13)14)8(12)11-6-2-3-6/h6-7H,1-4,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyJVCGBJPBYLJWLG-ZETCQYMHSA-N
XLogP-0.38
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Methylene-5-oxoproline
CID 23588662
(2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid
CID 171356377
(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid
CID 24796865
(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepentanoic acid
CID 162915946
(2S)-2-amino-5-[[(S)-carboxy-[(1S)-2-methylidenecyclopropyl]methyl]amino]-5-oxopentanoic acid
CID 162924096
2-(l-gamma-Glutamyl-l-alpha-aminobutyrylamino)ethylacrylamide
CID 138404228
(2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid
CID 15540140
5-Amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid
CID 18798167
5-(Butan-2-ylamino)-2-methylidene-5-oxopentanoic acid
CID 21615538
4-Methylidene-5-oxopyrrolidine-2-carboxylic acid
CID 22266881
(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid
CID 22876886
2-Amino-5-(2-methylprop-2-enoylamino)pentanoic acid
CID 58271806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid?
The IUPAC name of (2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid (CID 155579016) is (2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid.
What is the SMILES notation for (2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid?
The canonical SMILES for (2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid is C=C(C[C@H](N)C(=O)O)C(=O)NC1CC1.
What is the InChIKey of (2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid?
The InChIKey is JVCGBJPBYLJWLG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5(4-7(10)9(13)14)8(12)11-6-2-3-6/h6-7H,1-4,10H2,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid?
(2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid is sourced from PubChem (CID 155579016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).