(3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate

C22H26NO4- — CID 7044840

IUPAC(3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCC(C)Oc1ccc([C@@H](CC(=O)[O-])NC(=O)C[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-15(2)27-19-11-9-18(10-12-19)20(14-22(25)26)23-21(24)13-16(3)17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/p-1/t16-,20+/m0/s1
InChIKeyAYULTRPGSKOZKK-OXJNMPFZSA-M
MW368.45 g/mol
LogP2.96
Rot. Bonds9

About (3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate

(3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate (PubChem CID 7044840) has the molecular formula C22H26NO4- and a molecular weight of 368.45 g/mol. Its IUPAC name is (3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate.

Molecular Properties

Compound Name(3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
PubChem CID7044840
Molecular FormulaC22H26NO4-
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCC(C)Oc1ccc([C@@H](CC(=O)[O-])NC(=O)C[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-15(2)27-19-11-9-18(10-12-19)20(14-22(25)26)23-21(24)13-16(3)17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/p-1/t16-,20+/m0/s1
InChIKeyAYULTRPGSKOZKK-OXJNMPFZSA-M
XLogP2.96
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 4042816
(3R)-3-(4-cyclopentyloxyphenyl)-3-[[(3S)-3-phenylbutanoyl]amino]propanoate
CID 7320291
(3R)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 6925629
(3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 6925632
(3S)-3-phenylbutanoate
CID 6950118
3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
CID 4645944
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 5058619
(3R)-3-phenyl-3-[(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 40514082
3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109
3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate
CID 4616033
(3S)-3-acetamido-3-phenylpropanoate
CID 6935995
(3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
CID 7291554

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate?
The IUPAC name of (3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate (CID 7044840) is (3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate.
What is the SMILES notation for (3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate?
The canonical SMILES for (3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate is CC(C)Oc1ccc([C@@H](CC(=O)[O-])NC(=O)C[C@H](C)c2ccccc2)cc1.
What is the InChIKey of (3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate?
The InChIKey is AYULTRPGSKOZKK-OXJNMPFZSA-M. The full InChI is InChI=1S/C22H27NO4/c1-15(2)27-19-11-9-18(10-12-19)20(14-22(25)26)23-21(24)13-16(3)17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/p-1/t16-,20+/m0/s1.
What are the key properties of (3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate?
(3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate has a molecular weight of 368.45 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate is sourced from PubChem (CID 7044840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).