(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid

C21H22N2O5 — CID 13176835

IUPAC(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1c2ccccc2CC[C@H]1C(=O)O
InChIInChI=1S/C21H22N2O5/c1-14(22-21(27)28-13-15-7-3-2-4-8-15)19(24)23-17-10-6-5-9-16(17)11-12-18(23)20(25)26/h2-10,14,18H,11-13H2,1H3,(H,22,27)(H,25,26)/t14-,18-/m0/s1
InChIKeyLZQWTIIHJPCBHJ-KSSFIOAISA-N
MW382.42 g/mol
LogP2.73
Rot. Bonds5

About (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid

(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid (PubChem CID 13176835) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
PubChem CID13176835
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1c2ccccc2CC[C@H]1C(=O)O
InChIInChI=1S/C21H22N2O5/c1-14(22-21(27)28-13-15-7-3-2-4-8-15)19(24)23-17-10-6-5-9-16(17)11-12-18(23)20(25)26/h2-10,14,18H,11-13H2,1H3,(H,22,27)(H,25,26)/t14-,18-/m0/s1
InChIKeyLZQWTIIHJPCBHJ-KSSFIOAISA-N
XLogP2.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
(8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13373614
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine
CID 70303720
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid
CID 142168054
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 130300909

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid (CID 13176835) is (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)N1c2ccccc2CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The InChIKey is LZQWTIIHJPCBHJ-KSSFIOAISA-N. The full InChI is InChI=1S/C21H22N2O5/c1-14(22-21(27)28-13-15-7-3-2-4-8-15)19(24)23-17-10-6-5-9-16(17)11-12-18(23)20(25)26/h2-10,14,18H,11-13H2,1H3,(H,22,27)(H,25,26)/t14-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 13176835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).