(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid

C11H20N2O3 — CID 91692172

IUPAC(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid
SMILESCC(C)C[C@@H](/C=C/C(=O)O)NC(=O)[C@H](C)N
InChIInChI=1S/C11H20N2O3/c1-7(2)6-9(4-5-10(14)15)13-11(16)8(3)12/h4-5,7-9H,6,12H2,1-3H3,(H,13,16)(H,14,15)/b5-4+/t8-,9+/m0/s1
InChIKeyIVJGTUNXJBIQRN-HYNBTVFTSA-N
MW228.29 g/mol
LogP0.51
Rot. Bonds6

About (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid

(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid (PubChem CID 91692172) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid
PubChem CID91692172
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid
SMILESCC(C)C[C@@H](/C=C/C(=O)O)NC(=O)[C@H](C)N
InChIInChI=1S/C11H20N2O3/c1-7(2)6-9(4-5-10(14)15)13-11(16)8(3)12/h4-5,7-9H,6,12H2,1-3H3,(H,13,16)(H,14,15)/b5-4+/t8-,9+/m0/s1
InChIKeyIVJGTUNXJBIQRN-HYNBTVFTSA-N
XLogP0.51
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid (CID 91692172) is (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid is CC(C)C[C@@H](/C=C/C(=O)O)NC(=O)[C@H](C)N.
What is the InChIKey of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid?
The InChIKey is IVJGTUNXJBIQRN-HYNBTVFTSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-7(2)6-9(4-5-10(14)15)13-11(16)8(3)12/h4-5,7-9H,6,12H2,1-3H3,(H,13,16)(H,14,15)/b5-4+/t8-,9+/m0/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid?
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoic acid is sourced from PubChem (CID 91692172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).