benzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate

C21H19N3O4 — CID 53231053

IUPACbenzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate
SMILESNC(=O)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H19N3O4/c22-19(25)11-18(21(27)28-13-14-6-2-1-3-7-14)24-20(26)17-10-15-8-4-5-9-16(15)12-23-17/h1-10,12,18H,11,13H2,(H2,22,25)(H,24,26)/t18-/m0/s1
InChIKeyKUMUHNJZTVKXKM-SFHVURJKSA-N
MW377.40 g/mol
LogP1.95
Rot. Bonds7

About benzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate

benzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate (PubChem CID 53231053) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is benzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate
PubChem CID53231053
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namebenzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate
SMILESNC(=O)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H19N3O4/c22-19(25)11-18(21(27)28-13-14-6-2-1-3-7-14)24-20(26)17-10-15-8-4-5-9-16(15)12-23-17/h1-10,12,18H,11,13H2,(H2,22,25)(H,24,26)/t18-/m0/s1
InChIKeyKUMUHNJZTVKXKM-SFHVURJKSA-N
XLogP1.95
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

S9947
CID 656730
5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate
CID 164618874
methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 164627021
methyl 4-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]benzoate
CID 164627838
(4S,7S,11aS)-benzyl 4-(((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)carbamoyl)-7-(isoquinoline-1-carboxamido)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-2(6H)-carboxylate
CID 11635889
N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-isonicotinamide
CID 11729761
2-(Naphthalen-1-ylamino)-2-oxoethyl pyridine-2-carboxylate
CID 900761
{2-[2-(Cyclopropylmethyl-carbamoyl)-pyridin-3-yl]-benzyl}-carbamic acid 1-phenyl-ethyl ester
CID 10274235
1-(5-Benzoylamino-4-oxo-6-pyridin-3-yl-hexanoyl)-pyrrolidine-2-carboxylic acid benzyl ester
CID 44384730
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate
CID 59563724
Ethyl isoquinolin-3-carboxylate
CID 11435602
Isoquinolin-1-yl(phenyl)methyl benzoate
CID 230508

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate?
The IUPAC name of benzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate (CID 53231053) is benzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate.
What is the SMILES notation for benzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate?
The canonical SMILES for benzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate is NC(=O)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate?
The InChIKey is KUMUHNJZTVKXKM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N3O4/c22-19(25)11-18(21(27)28-13-14-6-2-1-3-7-14)24-20(26)17-10-15-8-4-5-9-16(15)12-23-17/h1-10,12,18H,11,13H2,(H2,22,25)(H,24,26)/t18-/m0/s1.
What are the key properties of benzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate?
benzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate has a molecular weight of 377.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-amino-2-(isoquinoline-3-carbonylamino)-4-oxobutanoate is sourced from PubChem (CID 53231053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).