(2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid

C16H28N4O6 — CID 86278351

IUPAC(2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)/C=C/C(=O)NCCCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C16H28N4O6/c17-11(15(23)24)5-1-3-9-19-13(21)7-8-14(22)20-10-4-2-6-12(18)16(25)26/h7-8,11-12H,1-6,9-10,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b8-7+/t11-,12-/m0/s1
InChIKeyCTDXCZVPKQQCPV-BRQSLIGTSA-N
MW372.42 g/mol
LogP-1.06
Rot. Bonds14

About (2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid

(2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid (PubChem CID 86278351) has the molecular formula C16H28N4O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid
PubChem CID86278351
Molecular FormulaC16H28N4O6
Molecular Weight372.42 g/mol
Exact Mass372.20
IUPAC Name(2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)/C=C/C(=O)NCCCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C16H28N4O6/c17-11(15(23)24)5-1-3-9-19-13(21)7-8-14(22)20-10-4-2-6-12(18)16(25)26/h7-8,11-12H,1-6,9-10,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b8-7+/t11-,12-/m0/s1
InChIKeyCTDXCZVPKQQCPV-BRQSLIGTSA-N
XLogP-1.06
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 5-1.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Acrylamidohexanoic acid
CID 22476910
(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 71452150
H-Lys(crotonyl)-OH
CID 91811002
2-Amino-6-[[2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]hexanoic acid
CID 71592733
Crotonyllysine
CID 22838750
Acryloyllysine
CID 53855319
6-Methylacrylamidohexanoic acid
CID 54131804
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57885144
(S)-6-Acrylamido-2-aminohexanoic acid
CID 11641210
N6-(3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl)-L-lysine
CID 59776303
(2R)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid
CID 155426123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid (CID 86278351) is (2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid is N[C@@H](CCCCNC(=O)/C=C/C(=O)NCCCC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid?
The InChIKey is CTDXCZVPKQQCPV-BRQSLIGTSA-N. The full InChI is InChI=1S/C16H28N4O6/c17-11(15(23)24)5-1-3-9-19-13(21)7-8-14(22)20-10-4-2-6-12(18)16(25)26/h7-8,11-12H,1-6,9-10,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b8-7+/t11-,12-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid?
(2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid has a molecular weight of 372.42 g/mol, XLogP of -1.06, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(E)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobut-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 86278351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).