(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid

C23H28N2O5 — CID 11742416

IUPAC(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-22(29)24-18(20(26)25-12-6-9-19(25)21(27)28)14-15-10-11-16-7-4-5-8-17(16)13-15/h4-5,7-8,10-11,13,18-19H,6,9,12,14H2,1-3H3,(H,24,29)(H,27,28)/t18?,19-/m0/s1
InChIKeyRUJBIUTUNSVJAJ-GGYWPGCISA-N
MW412.49 g/mol
LogP3.35
Rot. Bonds5

About (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11742416) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11742416
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-22(29)24-18(20(26)25-12-6-9-19(25)21(27)28)14-15-10-11-16-7-4-5-8-17(16)13-15/h4-5,7-8,10-11,13,18-19H,6,9,12,14H2,1-3H3,(H,24,29)(H,27,28)/t18?,19-/m0/s1
InChIKeyRUJBIUTUNSVJAJ-GGYWPGCISA-N
XLogP3.35
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2R)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 10433686
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 58726138
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
(2R)-1-[(2R)-2-methyl-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 59901710
benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate
CID 10350118
(4-cyanophenyl)methylazanide;(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 131737403
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58725970
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
(2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 70373147
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid (CID 11742416) is (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NC(Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RUJBIUTUNSVJAJ-GGYWPGCISA-N. The full InChI is InChI=1S/C23H28N2O5/c1-23(2,3)30-22(29)24-18(20(26)25-12-6-9-19(25)21(27)28)14-15-10-11-16-7-4-5-8-17(16)13-15/h4-5,7-8,10-11,13,18-19H,6,9,12,14H2,1-3H3,(H,24,29)(H,27,28)/t18?,19-/m0/s1.
What are the key properties of (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11742416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).