(3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid

C9H16N2O3 — CID 163929034

IUPAC(3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid
SMILESC/C=C/CNC(=O)[C@H](CC(=O)O)NC
InChIInChI=1S/C9H16N2O3/c1-3-4-5-11-9(14)7(10-2)6-8(12)13/h3-4,7,10H,5-6H2,1-2H3,(H,11,14)(H,12,13)/b4-3+/t7-/m0/s1
InChIKeyRHCCKNWIEYDVDT-SDLBARTOSA-N
MW200.24 g/mol
LogP-0.26
Rot. Bonds6

About (3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid

(3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 163929034) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid
PubChem CID163929034
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid
SMILESC/C=C/CNC(=O)[C@H](CC(=O)O)NC
InChIInChI=1S/C9H16N2O3/c1-3-4-5-11-9(14)7(10-2)6-8(12)13/h3-4,7,10H,5-6H2,1-2H3,(H,11,14)(H,12,13)/b4-3+/t7-/m0/s1
InChIKeyRHCCKNWIEYDVDT-SDLBARTOSA-N
XLogP-0.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid (CID 163929034) is (3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid is C/C=C/CNC(=O)[C@H](CC(=O)O)NC.
What is the InChIKey of (3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is RHCCKNWIEYDVDT-SDLBARTOSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-3-4-5-11-9(14)7(10-2)6-8(12)13/h3-4,7,10H,5-6H2,1-2H3,(H,11,14)(H,12,13)/b4-3+/t7-/m0/s1.
What are the key properties of (3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid?
(3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 163929034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).