(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide

C15H19BrN4O3 — CID 14699278

IUPAC(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESNCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1
InChIInChI=1S/C15H19BrN4O3/c16-13-7-11(23-20-13)9-18-15(22)12(19-14(21)8-17)6-10-4-2-1-3-5-10/h1-5,11-12H,6-9,17H2,(H,18,22)(H,19,21)/t11?,12-/m0/s1
InChIKeyCWHPVXVLXZYDGM-KIYNQFGBSA-N
MW383.25 g/mol
LogP0.29
Rot. Bonds7

About (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide

(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (PubChem CID 14699278) has the molecular formula C15H19BrN4O3 and a molecular weight of 383.25 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
PubChem CID14699278
Molecular FormulaC15H19BrN4O3
Molecular Weight383.25 g/mol
Exact Mass382.06
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESNCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1
InChIInChI=1S/C15H19BrN4O3/c16-13-7-11(23-20-13)9-18-15(22)12(19-14(21)8-17)6-10-4-2-1-3-5-10/h1-5,11-12H,6-9,17H2,(H,18,22)(H,19,21)/t11?,12-/m0/s1
InChIKeyCWHPVXVLXZYDGM-KIYNQFGBSA-N
XLogP0.29
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (CID 14699278) is (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The InChIKey is CWHPVXVLXZYDGM-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H19BrN4O3/c16-13-7-11(23-20-13)9-18-15(22)12(19-14(21)8-17)6-10-4-2-1-3-5-10/h1-5,11-12H,6-9,17H2,(H,18,22)(H,19,21)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide has a molecular weight of 383.25 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 14699278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).