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

C24H31NO5 — CID 69006498

IUPAC(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
SMILESCC(C)O[C@@H](CC(=O)O)c1cccc(CNC(=O)OCc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C24H31NO5/c1-16(2)20-10-8-18(9-11-20)15-29-24(28)25-14-19-6-5-7-21(12-19)22(13-23(26)27)30-17(3)4/h5-12,16-17,22H,13-15H2,1-4H3,(H,25,28)(H,26,27)/t22-/m0/s1
InChIKeyOKFOBTBTHXOCPB-QFIPXVFZSA-N
MW413.51 g/mol
LogP5.18
Rot. Bonds10

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

(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid (PubChem CID 69006498) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
PubChem CID69006498
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
SMILESCC(C)O[C@@H](CC(=O)O)c1cccc(CNC(=O)OCc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C24H31NO5/c1-16(2)20-10-8-18(9-11-20)15-29-24(28)25-14-19-6-5-7-21(12-19)22(13-23(26)27)30-17(3)4/h5-12,16-17,22H,13-15H2,1-4H3,(H,25,28)(H,26,27)/t22-/m0/s1
InChIKeyOKFOBTBTHXOCPB-QFIPXVFZSA-N
XLogP5.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
CID 69006653
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate
CID 69009652
benzyl N-[[4-[[(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]carbamate
CID 21035397
1-[4-(phenylmethoxycarbonylaminomethyl)phenyl]ethyl acetate
CID 123300594
3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
CID 142193214
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
benzyl N-[2-[(3-propan-2-ylbenzoyl)amino]ethyl]carbamate
CID 159867528
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
1-methyl-3-[(3-propan-2-ylphenyl)methyl]urea
CID 58988184
(3-propan-2-ylphenyl)methyl N-(4-aminobutyl)carbamate
CID 90058854
3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 69009327

Frequently Asked Questions

What is the IUPAC name of (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid?
The IUPAC name of (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid (CID 69006498) is (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid is CC(C)O[C@@H](CC(=O)O)c1cccc(CNC(=O)OCc2ccc(C(C)C)cc2)c1.
What is the InChIKey of (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid?
The InChIKey is OKFOBTBTHXOCPB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31NO5/c1-16(2)20-10-8-18(9-11-20)15-29-24(28)25-14-19-6-5-7-21(12-19)22(13-23(26)27)30-17(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-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid?
(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid has a molecular weight of 413.51 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 69006498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).