(2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid

C28H31BrN2O5 — CID 70131919

IUPAC(2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c(Br)ccc2ccccc12)C(=O)O
InChIInChI=1S/C28H31BrN2O5/c1-19(2)17-31(15-14-26(32)36-18-20-8-4-3-5-9-20)28(35)30-25(27(33)34)16-23-22-11-7-6-10-21(22)12-13-24(23)29/h3-13,19,25H,14-18H2,1-2H3,(H,30,35)(H,33,34)/t25-/m0/s1
InChIKeyDGFFQWIRSWKJTJ-VWLOTQADSA-N
MW555.47 g/mol
LogP5.40
Rot. Bonds11

About (2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid

(2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid (PubChem CID 70131919) has the molecular formula C28H31BrN2O5 and a molecular weight of 555.47 g/mol. Its IUPAC name is (2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid
PubChem CID70131919
Molecular FormulaC28H31BrN2O5
Molecular Weight555.47 g/mol
Exact Mass554.14
IUPAC Name(2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c(Br)ccc2ccccc12)C(=O)O
InChIInChI=1S/C28H31BrN2O5/c1-19(2)17-31(15-14-26(32)36-18-20-8-4-3-5-9-20)28(35)30-25(27(33)34)16-23-22-11-7-6-10-21(22)12-13-24(23)29/h3-13,19,25H,14-18H2,1-2H3,(H,30,35)(H,33,34)/t25-/m0/s1
InChIKeyDGFFQWIRSWKJTJ-VWLOTQADSA-N
XLogP5.40
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.47
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67589745
(2S)-2-[[[3-(2-methylpropoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70132470
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965
(2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54248991
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid
CID 70258797
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
CID 70133950
(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid
CID 18393186
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 70255832
(2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 67589757
benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
CID 142664234

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid (CID 70131919) is (2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid is CC(C)CN(CCC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c(Br)ccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid?
The InChIKey is DGFFQWIRSWKJTJ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31BrN2O5/c1-19(2)17-31(15-14-26(32)36-18-20-8-4-3-5-9-20)28(35)30-25(27(33)34)16-23-22-11-7-6-10-21(22)12-13-24(23)29/h3-13,19,25H,14-18H2,1-2H3,(H,30,35)(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid?
(2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid has a molecular weight of 555.47 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 70131919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).