(2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide

C21H22N4O2 — CID 9107572

IUPAC(2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C21H22N4O2/c1-14(2)18(25-21(27)23-16-10-4-3-5-11-16)20(26)24-17-12-6-8-15-9-7-13-22-19(15)17/h3-14,18H,1-2H3,(H,24,26)(H2,23,25,27)/t18-/m0/s1
InChIKeyZKLKVKSGAGJJPN-SFHVURJKSA-N
MW362.43 g/mol
LogP4.02
Rot. Bonds5

About (2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide

(2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide (PubChem CID 9107572) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide
PubChem CID9107572
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C21H22N4O2/c1-14(2)18(25-21(27)23-16-10-4-3-5-11-16)20(26)24-17-12-6-8-15-9-7-13-22-19(15)17/h3-14,18H,1-2H3,(H,24,26)(H2,23,25,27)/t18-/m0/s1
InChIKeyZKLKVKSGAGJJPN-SFHVURJKSA-N
XLogP4.02
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-methyl-N-quinolin-8-ylbutanamide
CID 22690765
(2R,3S)-2,3-diphenyl-N-quinolin-8-ylbutanamide
CID 132555346
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473
1-(2-hydroxypropyl)-3-quinolin-8-ylurea
CID 47032842
(2S)-2-(dimethylamino)-N-quinolin-8-ylpropanamide
CID 59003766
N-(4-fluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17462903
1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea
CID 97000980
1-(4-phenylmethoxyphenyl)-3-quinolin-8-ylurea
CID 108992618
2-methyl-5-phenyl-N-quinolin-8-ylpentanamide
CID 175900489
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 55717388
1-propyl-3-quinolin-8-ylurea
CID 13078451
2-N-phenyl-1-N-quinolin-8-ylcyclopropane-1,2-dicarboxamide
CID 109140873

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide?
The IUPAC name of (2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide (CID 9107572) is (2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide.
What is the SMILES notation for (2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide?
The canonical SMILES for (2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide is CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1cccc2cccnc12.
What is the InChIKey of (2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide?
The InChIKey is ZKLKVKSGAGJJPN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(2)18(25-21(27)23-16-10-4-3-5-11-16)20(26)24-17-12-6-8-15-9-7-13-22-19(15)17/h3-14,18H,1-2H3,(H,24,26)(H2,23,25,27)/t18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide?
(2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide has a molecular weight of 362.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide is sourced from PubChem (CID 9107572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).