2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

C14H24N4O6 — CID 6475742

IUPAC2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NCC(NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C14H24N4O6/c1-24-12(20)6-5-11(19)17-8-10(14(22)23)18-13(21)9(16)4-2-3-7-15/h5-6,9-10H,2-4,7-8,15-16H2,1H3,(H,17,19)(H,18,21)(H,22,23)/b6-5+/t9-,10?/m0/s1
InChIKeySDVKJLYNAOLHBS-JFJMBRGZSA-N
MW344.37 g/mol
LogP-2.14
Rot. Bonds11

About 2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 6475742) has the molecular formula C14H24N4O6 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID6475742
Molecular FormulaC14H24N4O6
Molecular Weight344.37 g/mol
Exact Mass344.17
IUPAC Name2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NCC(NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C14H24N4O6/c1-24-12(20)6-5-11(19)17-8-10(14(22)23)18-13(21)9(16)4-2-3-7-15/h5-6,9-10H,2-4,7-8,15-16H2,1H3,(H,17,19)(H,18,21)(H,22,23)/b6-5+/t9-,10?/m0/s1
InChIKeySDVKJLYNAOLHBS-JFJMBRGZSA-N
XLogP-2.14
TPSA173.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 5-2.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (CID 6475742) is 2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is COC(=O)/C=C/C(=O)NCC(NC(=O)[C@@H](N)CCCCN)C(=O)O.
What is the InChIKey of 2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is SDVKJLYNAOLHBS-JFJMBRGZSA-N. The full InChI is InChI=1S/C14H24N4O6/c1-24-12(20)6-5-11(19)17-8-10(14(22)23)18-13(21)9(16)4-2-3-7-15/h5-6,9-10H,2-4,7-8,15-16H2,1H3,(H,17,19)(H,18,21)(H,22,23)/b6-5+/t9-,10?/m0/s1.
What are the key properties of 2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 344.37 g/mol, XLogP of -2.14, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6475742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).