(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid

C13H22N2O3 — CID 143306447

IUPAC(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid
SMILESC=C[C@H](NC)C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C13H22N2O3/c1-3-10(14-2)12(16)15-11(13(17)18)9-7-5-4-6-8-9/h3,9-11,14H,1,4-8H2,2H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1
InChIKeyZCYFVJDILYNGPX-QWRGUYRKSA-N
MW254.33 g/mol
LogP0.91
Rot. Bonds6

About (2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid (PubChem CID 143306447) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid
PubChem CID143306447
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid
SMILESC=C[C@H](NC)C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C13H22N2O3/c1-3-10(14-2)12(16)15-11(13(17)18)9-7-5-4-6-8-9/h3,9-11,14H,1,4-8H2,2H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1
InChIKeyZCYFVJDILYNGPX-QWRGUYRKSA-N
XLogP0.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-acetamido-2-cyclobutylacetic acid
CID 91654951
2-cyclopropyl-2-[[2,2-di(cyclobutyl)acetyl]amino]acetic acid
CID 112744946
2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid
CID 61404684
(2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 143938656
2-cyclopentyl-2-(prop-2-enylamino)acetic acid
CID 62352508
2-cyclohexyl-2-(cyclopropylamino)acetic acid
CID 43754546
2-cyclohexyl-2-(dimethylaminocarbamoylamino)acetic acid
CID 83017392
2-cyclohexyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid
CID 54901724
(2S)-2-cyclohexyl-2-[[(2R)-2-methylpent-4-enoxy]carbonylamino]acetic acid
CID 59279898
(2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid
CID 68664954
2-cyclohexyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]acetic acid
CID 61199133
(2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid
CID 144635125

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid (CID 143306447) is (2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid is C=C[C@H](NC)C(=O)N[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid?
The InChIKey is ZCYFVJDILYNGPX-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-10(14-2)12(16)15-11(13(17)18)9-7-5-4-6-8-9/h3,9-11,14H,1,4-8H2,2H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid has a molecular weight of 254.33 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid is sourced from PubChem (CID 143306447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).