(2S)-2-(prop-2-enylamino)butanedioic acid

C7H11NO4 — CID 24833893

IUPAC(2S)-2-(prop-2-enylamino)butanedioic acid
SMILESC=CCN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H11NO4/c1-2-3-8-5(7(11)12)4-6(9)10/h2,5,8H,1,3-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyUQALFTSHXGPUDP-YFKPBYRVSA-N
MW173.17 g/mol
LogP-0.31
Rot. Bonds6

About (2S)-2-(prop-2-enylamino)butanedioic acid

(2S)-2-(prop-2-enylamino)butanedioic acid (PubChem CID 24833893) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (2S)-2-(prop-2-enylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(prop-2-enylamino)butanedioic acid
PubChem CID24833893
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(2S)-2-(prop-2-enylamino)butanedioic acid
SMILESC=CCN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H11NO4/c1-2-3-8-5(7(11)12)4-6(9)10/h2,5,8H,1,3-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyUQALFTSHXGPUDP-YFKPBYRVSA-N
XLogP-0.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aspartic acid, N-ethyl-, DL-
CID 21715
N-(1-Oxo-2-propen-1-yl)-L-aspartic acid
CID 21119612
N-(Carboxymethyl)aspartic acid
CID 10313469
N-(Carboxymethyl)-L-aspartic acid
CID 11805539
N-Ethyl-L-aspartic acid
CID 15275465
Isopropyl l-aspartic acid
CID 59709389
d-N-(carboxymethyl)aspartic acid
CID 101273181
N-ethyl-D-aspartic acid
CID 129704004
N,N-diallylaspartic acid hydrochloride
CID 129851445
2-(Prop-2-enamido)butanedioic acid
CID 116682
2-[(2-Carboxyethyl)amino]butanedioic acid
CID 4046507
N-(2-Carboxyethyl)-L-aspartic acid
CID 9877698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(prop-2-enylamino)butanedioic acid?
The IUPAC name of (2S)-2-(prop-2-enylamino)butanedioic acid (CID 24833893) is (2S)-2-(prop-2-enylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(prop-2-enylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(prop-2-enylamino)butanedioic acid is C=CCN[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(prop-2-enylamino)butanedioic acid?
The InChIKey is UQALFTSHXGPUDP-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO4/c1-2-3-8-5(7(11)12)4-6(9)10/h2,5,8H,1,3-4H2,(H,9,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-(prop-2-enylamino)butanedioic acid?
(2S)-2-(prop-2-enylamino)butanedioic acid has a molecular weight of 173.17 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(prop-2-enylamino)butanedioic acid is sourced from PubChem (CID 24833893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).