(2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid

C16H19N3O3 — CID 54394552

IUPAC(2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)N(C)Cc1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C16H19N3O3/c1-3-13(15(20)21)18-16(22)19(2)10-12-9-8-11-6-4-5-7-14(11)17-12/h4-9,13H,3,10H2,1-2H3,(H,18,22)(H,20,21)/t13-/m0/s1
InChIKeyVIZUCTCNEYRFGG-ZDUSSCGKSA-N
MW301.35 g/mol
LogP2.24
Rot. Bonds5

About (2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid

(2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 54394552) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID54394552
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)N(C)Cc1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C16H19N3O3/c1-3-13(15(20)21)18-16(22)19(2)10-12-9-8-11-6-4-5-7-14(11)17-12/h4-9,13H,3,10H2,1-2H3,(H,18,22)(H,20,21)/t13-/m0/s1
InChIKeyVIZUCTCNEYRFGG-ZDUSSCGKSA-N
XLogP2.24
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-hydroxy-N-(quinolin-2-ylmethyl)heptanediamide
CID 122182528
N'-hydroxy-N-(quinolin-2-ylmethyl)octanediamide
CID 122182529
4-(Methylsulfanyl)-2-((quinolin-2-yl)formamido)butanoic acid
CID 43081708
N-(2-Butyl-3-propyl-quinolin-4-yl)-2-diethylamino-acetamide
CID 2835370
2-(diethylamino)-N-(3-ethyl-2-propylquinolin-4-yl)acetamide oxalate
CID 16187272
acetic acid;(3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(quinolin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide
CID 44322632
acetic acid;(3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(quinolin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide
CID 44322866
4-Oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid
CID 71462951
N'-hydroxy-N-(quinolin-2-ylmethyl)hexanediamide
CID 122182527
2-Amino-3-(quinoline-2-carbonylamino)propanoic acid
CID 44233913
2-(Quinoline-2-carbonylamino)acetic acid
CID 344114
(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoic acid
CID 21356512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid (CID 54394552) is (2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid is CC[C@H](NC(=O)N(C)Cc1ccc2ccccc2n1)C(=O)O.
What is the InChIKey of (2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is VIZUCTCNEYRFGG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-13(15(20)21)18-16(22)19(2)10-12-9-8-11-6-4-5-7-14(11)17-12/h4-9,13H,3,10H2,1-2H3,(H,18,22)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid?
(2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 301.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 54394552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).