(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid

C24H31NO6 — CID 69006653

IUPAC(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
SMILESCC(C)Oc1ccc(COC(=O)NCc2cccc([C@H](CC(=O)O)OC(C)C)c2)cc1
InChIInChI=1S/C24H31NO6/c1-16(2)30-21-10-8-18(9-11-21)15-29-24(28)25-14-19-6-5-7-20(12-19)22(13-23(26)27)31-17(3)4/h5-12,16-17,22H,13-15H2,1-4H3,(H,25,28)(H,26,27)/t22-/m0/s1
InChIKeyPECBDBYYRVQAGE-QFIPXVFZSA-N
MW429.51 g/mol
LogP4.84
Rot. Bonds11

About (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid

(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid (PubChem CID 69006653) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
PubChem CID69006653
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
SMILESCC(C)Oc1ccc(COC(=O)NCc2cccc([C@H](CC(=O)O)OC(C)C)c2)cc1
InChIInChI=1S/C24H31NO6/c1-16(2)30-21-10-8-18(9-11-21)15-29-24(28)25-14-19-6-5-7-20(12-19)22(13-23(26)27)31-17(3)4/h5-12,16-17,22H,13-15H2,1-4H3,(H,25,28)(H,26,27)/t22-/m0/s1
InChIKeyPECBDBYYRVQAGE-QFIPXVFZSA-N
XLogP4.84
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
CID 69006498
methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate
CID 69009652
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
benzyl N-[[4-[[(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]carbamate
CID 21035397
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 69009327
3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
CID 142193214
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205
1-[4-(phenylmethoxycarbonylaminomethyl)phenyl]ethyl acetate
CID 123300594
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002

Frequently Asked Questions

What is the IUPAC name of (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid?
The IUPAC name of (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid (CID 69006653) is (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid is CC(C)Oc1ccc(COC(=O)NCc2cccc([C@H](CC(=O)O)OC(C)C)c2)cc1.
What is the InChIKey of (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid?
The InChIKey is PECBDBYYRVQAGE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31NO6/c1-16(2)30-21-10-8-18(9-11-21)15-29-24(28)25-14-19-6-5-7-20(12-19)22(13-23(26)27)31-17(3)4/h5-12,16-17,22H,13-15H2,1-4H3,(H,25,28)(H,26,27)/t22-/m0/s1.
What are the key properties of (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid?
(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid has a molecular weight of 429.51 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 69006653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).