(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid

C31H48N2O6 — CID 70297334

IUPAC(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C31H48N2O6/c1-2-3-4-5-6-7-8-9-10-11-15-19-26(24-28(32)34)39-31(38)27(20-16-21-30(36)37)33-29(35)23-22-25-17-13-12-14-18-25/h12-14,17-18,22-23,26-27H,2-11,15-16,19-21,24H2,1H3,(H2,32,34)(H,33,35)(H,36,37)/b23-22+/t26-,27-/m0/s1
InChIKeyLCLBICFUXUYWAE-USNHVAFESA-N
MW544.73 g/mol
LogP5.93
Rot. Bonds23

About (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid

(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid (PubChem CID 70297334) has the molecular formula C31H48N2O6 and a molecular weight of 544.73 g/mol. Its IUPAC name is (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid
PubChem CID70297334
Molecular FormulaC31H48N2O6
Molecular Weight544.73 g/mol
Exact Mass544.35
IUPAC Name(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C31H48N2O6/c1-2-3-4-5-6-7-8-9-10-11-15-19-26(24-28(32)34)39-31(38)27(20-16-21-30(36)37)33-29(35)23-22-25-17-13-12-14-18-25/h12-14,17-18,22-23,26-27H,2-11,15-16,19-21,24H2,1H3,(H2,32,34)(H,33,35)(H,36,37)/b23-22+/t26-,27-/m0/s1
InChIKeyLCLBICFUXUYWAE-USNHVAFESA-N
XLogP5.93
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid
CID 57299750
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid
CID 57245175
(4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid
CID 67898518
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid
CID 18687211
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide
CID 166919857
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 71336676
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride
CID 70295202
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate
CID 57161813

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid?
The IUPAC name of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid (CID 70297334) is (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid is CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid?
The InChIKey is LCLBICFUXUYWAE-USNHVAFESA-N. The full InChI is InChI=1S/C31H48N2O6/c1-2-3-4-5-6-7-8-9-10-11-15-19-26(24-28(32)34)39-31(38)27(20-16-21-30(36)37)33-29(35)23-22-25-17-13-12-14-18-25/h12-14,17-18,22-23,26-27H,2-11,15-16,19-21,24H2,1H3,(H2,32,34)(H,33,35)(H,36,37)/b23-22+/t26-,27-/m0/s1.
What are the key properties of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid?
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid has a molecular weight of 544.73 g/mol, XLogP of 5.93, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 70297334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).