(2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide

C15H23N3O — CID 87164646

IUPAC(2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide
SMILESCC(C)[C@H](NC[C@@H]1N[C@H]1C)C(=O)Nc1ccccc1
InChIInChI=1S/C15H23N3O/c1-10(2)14(16-9-13-11(3)17-13)15(19)18-12-7-5-4-6-8-12/h4-8,10-11,13-14,16-17H,9H2,1-3H3,(H,18,19)/t11-,13-,14-/m0/s1
InChIKeySQECROZAGPNLAE-UBHSHLNASA-N
MW261.37 g/mol
LogP1.60
Rot. Bonds6

About (2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide

(2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide (PubChem CID 87164646) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide
PubChem CID87164646
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name(2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide
SMILESCC(C)[C@H](NC[C@@H]1N[C@H]1C)C(=O)Nc1ccccc1
InChIInChI=1S/C15H23N3O/c1-10(2)14(16-9-13-11(3)17-13)15(19)18-12-7-5-4-6-8-12/h4-8,10-11,13-14,16-17H,9H2,1-3H3,(H,18,19)/t11-,13-,14-/m0/s1
InChIKeySQECROZAGPNLAE-UBHSHLNASA-N
XLogP1.60
TPSA63.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide
CID 25002044
(2S)-2-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]aziridin-2-yl]methylamino]-3-methyl-N-phenylbutanamide
CID 24997287
(2R)-2-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]aziridin-2-yl]methylamino]-3-methyl-N-phenylbutanamide
CID 59620904
(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide
CID 88902411
N-(4-fluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17462903
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473
N-(3,5-difluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 134061504
N-(4-anilinophenyl)-2-(carbamoylamino)-3-methylbutanamide
CID 46467490
N-phenyl-2-(2-phenylethylamino)propanamide
CID 43083341
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
(2R)-2-amino-N-phenylpropanamide
CID 10607114
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide?
The IUPAC name of (2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide (CID 87164646) is (2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide?
The canonical SMILES for (2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide is CC(C)[C@H](NC[C@@H]1N[C@H]1C)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide?
The InChIKey is SQECROZAGPNLAE-UBHSHLNASA-N. The full InChI is InChI=1S/C15H23N3O/c1-10(2)14(16-9-13-11(3)17-13)15(19)18-12-7-5-4-6-8-12/h4-8,10-11,13-14,16-17H,9H2,1-3H3,(H,18,19)/t11-,13-,14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide?
(2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide has a molecular weight of 261.37 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide is sourced from PubChem (CID 87164646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).