(E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid

C12H20N2O5 — CID 163194956

IUPAC(E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid
SMILESC/C=C(\C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-3-7(2)6-9(12(18)19)14-10(15)5-4-8(13)11(16)17/h3,8-9H,4-6,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/b7-3+/t8-,9-/m0/s1
InChIKeyGSQHQBBMBLKNLU-LFTMGRLWSA-N
MW272.30 g/mol
LogP0.10
Rot. Bonds8

About (E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid

(E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid (PubChem CID 163194956) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid
PubChem CID163194956
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid
SMILESC/C=C(\C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-3-7(2)6-9(12(18)19)14-10(15)5-4-8(13)11(16)17/h3,8-9H,4-6,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/b7-3+/t8-,9-/m0/s1
InChIKeyGSQHQBBMBLKNLU-LFTMGRLWSA-N
XLogP0.10
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic 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

N-Oleoyl glutamine
CID 52922072
(S)-2,5-Dihydro-2,5-dioxo-alpha-amino-1-methylpyrrole-3-propanoic Acid
CID 9837054
N-(9,12-octadecadienoyl)-glutamine
CID 76970188
N-docosahexaenoyl glutamic acid
CID 52922058
(2R)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid
CID 10090255
(2S)-2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrol-3-yl]propanoic acid
CID 10399458
(2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid
CID 10474028
N-palmitoleyl glutamine
CID 100937253
N-(9Z,12Z,15Z-octadecatrienoyl)-glutamine
CID 20832333
N-Arachidonoyl glutamic acid
CID 52922057
N-arachidonoyl glutamine
CID 52922070
N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutaminate
CID 134820072

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid?
The IUPAC name of (E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid (CID 163194956) is (E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid?
The canonical SMILES for (E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid is C/C=C(\C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid?
The InChIKey is GSQHQBBMBLKNLU-LFTMGRLWSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-3-7(2)6-9(12(18)19)14-10(15)5-4-8(13)11(16)17/h3,8-9H,4-6,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/b7-3+/t8-,9-/m0/s1.
What are the key properties of (E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid?
(E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid is sourced from PubChem (CID 163194956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).