(3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide

C22H27N3O4 — CID 59763523

IUPAC(3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide
SMILESCCC[C@H](NC(=O)C1O[C@H]1C(=O)NCC)C(=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C22H27N3O4/c1-3-7-17(25-22(28)19-18(29-19)21(27)23-4-2)20(26)24-13-14-10-11-15-8-5-6-9-16(15)12-14/h5-6,8-12,17-19H,3-4,7,13H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)/t17-,18+,19?/m0/s1
InChIKeyOONWFYXCLVGHKZ-PAMZHZACSA-N
MW397.48 g/mol
LogP1.64
Rot. Bonds9

About (3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide

(3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide (PubChem CID 59763523) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide
PubChem CID59763523
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide
SMILESCCC[C@H](NC(=O)C1O[C@H]1C(=O)NCC)C(=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C22H27N3O4/c1-3-7-17(25-22(28)19-18(29-19)21(27)23-4-2)20(26)24-13-14-10-11-15-8-5-6-9-16(15)12-14/h5-6,8-12,17-19H,3-4,7,13H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)/t17-,18+,19?/m0/s1
InChIKeyOONWFYXCLVGHKZ-PAMZHZACSA-N
XLogP1.64
TPSA99.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid
CID 156702494
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
CID 69486465
1-ethyl-3-(naphthalen-2-ylmethylamino)urea
CID 87622350
N-ethyl-3-phenyloxirane-2-carboxamide
CID 130023918
2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid
CID 24983656
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid
CID 69486447
1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea
CID 97227616
4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 176691240
(2S)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174375050
1-(3-hydroxybutyl)-3-(naphthalen-2-ylmethyl)urea
CID 111337415
2-(4-chlorophenoxy)-N-(naphthalen-2-ylmethyl)butanamide
CID 133218872

Frequently Asked Questions

What is the IUPAC name of (3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide?
The IUPAC name of (3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide (CID 59763523) is (3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide.
What is the SMILES notation for (3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide?
The canonical SMILES for (3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide is CCC[C@H](NC(=O)C1O[C@H]1C(=O)NCC)C(=O)NCc1ccc2ccccc2c1.
What is the InChIKey of (3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide?
The InChIKey is OONWFYXCLVGHKZ-PAMZHZACSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-3-7-17(25-22(28)19-18(29-19)21(27)23-4-2)20(26)24-13-14-10-11-15-8-5-6-9-16(15)12-14/h5-6,8-12,17-19H,3-4,7,13H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)/t17-,18+,19?/m0/s1.
What are the key properties of (3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide?
(3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide is sourced from PubChem (CID 59763523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).