(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'}

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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).