(3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid

C24H37NO7 — CID 70881919

IUPAC(3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid
SMILESCCCC[C@H](C)[C@H](CC(=O)O)OC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H37NO7/c1-7-8-9-16(2)20(15-21(26)27)31-22(28)19(25-23(29)32-24(3,4)5)14-17-10-12-18(30-6)13-11-17/h10-13,16,19-20H,7-9,14-15H2,1-6H3,(H,25,29)(H,26,27)/t16-,19-,20-/m0/s1
InChIKeyIOQKJMWXYWZWMS-VDGAXYAQSA-N
MW451.56 g/mol
LogP4.34
Rot. Bonds12

About (3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid

(3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid (PubChem CID 70881919) has the molecular formula C24H37NO7 and a molecular weight of 451.56 g/mol. Its IUPAC name is (3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid
PubChem CID70881919
Molecular FormulaC24H37NO7
Molecular Weight451.56 g/mol
Exact Mass451.26
IUPAC Name(3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid
SMILESCCCC[C@H](C)[C@H](CC(=O)O)OC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H37NO7/c1-7-8-9-16(2)20(15-21(26)27)31-22(28)19(25-23(29)32-24(3,4)5)14-17-10-12-18(30-6)13-11-17/h10-13,16,19-20H,7-9,14-15H2,1-6H3,(H,25,29)(H,26,27)/t16-,19-,20-/m0/s1
InChIKeyIOQKJMWXYWZWMS-VDGAXYAQSA-N
XLogP4.34
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid with MolForge

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Related Compounds

tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10865108
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]heptanoate
CID 91156826
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate
CID 145193446
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid?
The IUPAC name of (3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid (CID 70881919) is (3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid.
What is the SMILES notation for (3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid?
The canonical SMILES for (3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid is CCCC[C@H](C)[C@H](CC(=O)O)OC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid?
The InChIKey is IOQKJMWXYWZWMS-VDGAXYAQSA-N. The full InChI is InChI=1S/C24H37NO7/c1-7-8-9-16(2)20(15-21(26)27)31-22(28)19(25-23(29)32-24(3,4)5)14-17-10-12-18(30-6)13-11-17/h10-13,16,19-20H,7-9,14-15H2,1-6H3,(H,25,29)(H,26,27)/t16-,19-,20-/m0/s1.
What are the key properties of (3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid?
(3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid has a molecular weight of 451.56 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid is sourced from PubChem (CID 70881919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).