3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid

C27H30N2O5 — CID 68608502

IUPAC3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C27H30N2O5/c1-18-11-12-21(27(32)33)15-23(18)26(31)29-24(14-19-7-4-3-5-8-19)25(30)17-28-16-20-9-6-10-22(13-20)34-2/h3-13,15,24-25,28,30H,14,16-17H2,1-2H3,(H,29,31)(H,32,33)/t24-,25+/m0/s1
InChIKeyNISBITVFQZNTSS-LOSJGSFVSA-N
MW462.55 g/mol
LogP3.19
Rot. Bonds11

About 3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid

3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid (PubChem CID 68608502) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
PubChem CID68608502
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C27H30N2O5/c1-18-11-12-21(27(32)33)15-23(18)26(31)29-24(14-19-7-4-3-5-8-19)25(30)17-28-16-20-9-6-10-22(13-20)34-2/h3-13,15,24-25,28,30H,14,16-17H2,1-2H3,(H,29,31)(H,32,33)/t24-,25+/m0/s1
InChIKeyNISBITVFQZNTSS-LOSJGSFVSA-N
XLogP3.19
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 68611332
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68959174
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
CID 68608754
2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid
CID 68607462
3-(4,5-dimethylfuran-2-carbonyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 57487687
3-(furan-2-yl)-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 21087028
[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 69441907
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide
CID 21094764

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid (CID 68608502) is 3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)O)ccc2C)c1.
What is the InChIKey of 3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid?
The InChIKey is NISBITVFQZNTSS-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-18-11-12-21(27(32)33)15-23(18)26(31)29-24(14-19-7-4-3-5-8-19)25(30)17-28-16-20-9-6-10-22(13-20)34-2/h3-13,15,24-25,28,30H,14,16-17H2,1-2H3,(H,29,31)(H,32,33)/t24-,25+/m0/s1.
What are the key properties of 3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid?
3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid has a molecular weight of 462.55 g/mol, XLogP of 3.19, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 68608502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).