(2S)-2-(3-oxopent-4-enylamino)propanoic acid

C8H13NO3 — CID 57114113

IUPAC(2S)-2-(3-oxopent-4-enylamino)propanoic acid
SMILESC=CC(=O)CCN[C@@H](C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-7(10)4-5-9-6(2)8(11)12/h3,6,9H,1,4-5H2,2H3,(H,11,12)/t6-/m0/s1
InChIKeyFDKGYRHTXHYWLB-LURJTMIESA-N
MW171.20 g/mol
LogP0.19
Rot. Bonds6

About (2S)-2-(3-oxopent-4-enylamino)propanoic acid

(2S)-2-(3-oxopent-4-enylamino)propanoic acid (PubChem CID 57114113) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2S)-2-(3-oxopent-4-enylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-oxopent-4-enylamino)propanoic acid
PubChem CID57114113
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(2S)-2-(3-oxopent-4-enylamino)propanoic acid
SMILESC=CC(=O)CCN[C@@H](C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-7(10)4-5-9-6(2)8(11)12/h3,6,9H,1,4-5H2,2H3,(H,11,12)/t6-/m0/s1
InChIKeyFDKGYRHTXHYWLB-LURJTMIESA-N
XLogP0.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Acryloylmethylalanine
CID 57278894
N-methacryloylmethylalanine
CID 88635504
2-[(3-Methyl-2-oxobut-3-enyl)amino]propanoic acid
CID 20037191
2-(3-Oxopent-4-en-2-ylamino)propanoic acid
CID 20037192
2-(2-Oxobut-3-enylamino)propanoic acid
CID 20080698
2-(Pent-4-enylamino)propanoic acid
CID 64314495
2-(Propan-2-ylamino)pent-4-enoic acid
CID 81773050
(2S)-2-(pent-4-enylamino)propanoic acid
CID 83194010
(2R)-2-(pent-4-enylamino)propanoic acid
CID 83194060
2-(4-Oxopent-1-en-3-ylamino)acetic acid
CID 87434732
sodium (2S)-2-(2-oxobut-3-enylamino)propanoate
CID 141558216
2-(Pent-1-en-3-ylamino)propanoic acid
CID 164023798

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-oxopent-4-enylamino)propanoic acid?
The IUPAC name of (2S)-2-(3-oxopent-4-enylamino)propanoic acid (CID 57114113) is (2S)-2-(3-oxopent-4-enylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-oxopent-4-enylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3-oxopent-4-enylamino)propanoic acid is C=CC(=O)CCN[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(3-oxopent-4-enylamino)propanoic acid?
The InChIKey is FDKGYRHTXHYWLB-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-7(10)4-5-9-6(2)8(11)12/h3,6,9H,1,4-5H2,2H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-(3-oxopent-4-enylamino)propanoic acid?
(2S)-2-(3-oxopent-4-enylamino)propanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-oxopent-4-enylamino)propanoic acid is sourced from PubChem (CID 57114113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).