(4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

C34H55NO7 — CID 121334870

IUPAC(4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
SMILESCC(C)(C)OCCCCCCCCCCC(=O)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C34H55NO7/c1-34(2,3)42-26-18-11-7-5-4-6-8-15-21-29(36)22-16-9-10-17-23-31(37)35-30(24-25-32(38)39)33(40)41-27-28-19-13-12-14-20-28/h12-14,19-20,30H,4-11,15-18,21-27H2,1-3H3,(H,35,37)(H,38,39)/t30-/m0/s1
InChIKeyYOHJIFJHGAORJA-PMERELPUSA-N
MW589.81 g/mol
LogP7.32
Rot. Bonds25

About (4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

(4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 121334870) has the molecular formula C34H55NO7 and a molecular weight of 589.81 g/mol. Its IUPAC name is (4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID121334870
Molecular FormulaC34H55NO7
Molecular Weight589.81 g/mol
Exact Mass589.40
IUPAC Name(4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
SMILESCC(C)(C)OCCCCCCCCCCC(=O)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C34H55NO7/c1-34(2,3)42-26-18-11-7-5-4-6-8-15-21-29(36)22-16-9-10-17-23-31(37)35-30(24-25-32(38)39)33(40)41-27-28-19-13-12-14-20-28/h12-14,19-20,30H,4-11,15-18,21-27H2,1-3H3,(H,35,37)(H,38,39)/t30-/m0/s1
InChIKeyYOHJIFJHGAORJA-PMERELPUSA-N
XLogP7.32
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.81
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate
CID 123991737
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid
CID 156535342
(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990
5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate
CID 59687925
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of (4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (CID 121334870) is (4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for (4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is CC(C)(C)OCCCCCCCCCCC(=O)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is YOHJIFJHGAORJA-PMERELPUSA-N. The full InChI is InChI=1S/C34H55NO7/c1-34(2,3)42-26-18-11-7-5-4-6-8-15-21-29(36)22-16-9-10-17-23-31(37)35-30(24-25-32(38)39)33(40)41-27-28-19-13-12-14-20-28/h12-14,19-20,30H,4-11,15-18,21-27H2,1-3H3,(H,35,37)(H,38,39)/t30-/m0/s1.
What are the key properties of (4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
(4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 589.81 g/mol, XLogP of 7.32, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 121334870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).