(2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid

C17H21BrN4O7 — CID 158459172

IUPAC(2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid
SMILESNCC(=O)C(NC(=O)[C@@H](N)Cc1ccccc1)C1CC(Br)=NO1.O=C(O)C(=O)O
InChIInChI=1S/C15H19BrN4O3.C2H2O4/c16-13-7-12(23-20-13)14(11(21)8-17)19-15(22)10(18)6-9-4-2-1-3-5-9;3-1(4)2(5)6/h1-5,10,12,14H,6-8,17-18H2,(H,19,22);(H,3,4)(H,5,6)/t10-,12?,14?;/m0./s1
InChIKeyHEYLMJSZARWBTP-RJOASNRRSA-N
MW473.28 g/mol
LogP-0.78
Rot. Bonds7

About (2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid

(2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid (PubChem CID 158459172) has the molecular formula C17H21BrN4O7 and a molecular weight of 473.28 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid
PubChem CID158459172
Molecular FormulaC17H21BrN4O7
Molecular Weight473.28 g/mol
Exact Mass472.06
IUPAC Name(2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid
SMILESNCC(=O)C(NC(=O)[C@@H](N)Cc1ccccc1)C1CC(Br)=NO1.O=C(O)C(=O)O
InChIInChI=1S/C15H19BrN4O3.C2H2O4/c16-13-7-12(23-20-13)14(11(21)8-17)19-15(22)10(18)6-9-4-2-1-3-5-9;3-1(4)2(5)6/h1-5,10,12,14H,6-8,17-18H2,(H,19,22);(H,3,4)(H,5,6)/t10-,12?,14?;/m0./s1
InChIKeyHEYLMJSZARWBTP-RJOASNRRSA-N
XLogP-0.78
TPSA194.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(dicyclopropylmethyl)-3-phenylpropanamide
CID 61248190
(2S)-2-amino-N-(dicyclopropylmethyl)-3-phenylpropanamide;hydrochloride
CID 119277305
(3S)-1,3-diamino-4-phenylbutan-2-one
CID 69216452
(2S)-2-amino-3-phenyl-N-(2,2,3,3-tetramethylcyclopropyl)propanamide;hydrochloride
CID 119343823
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(2R)-2-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-3-phenylpropanamide
CID 107221661
(2R)-2-amino-N-[1-(oxolan-2-yl)ethyl]-3-phenylpropanamide
CID 78985428
2-aminoacetic acid;bis(2-amino-3-phenylpropanoic acid)
CID 19809864
2-aminoacetic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22820957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid?
The IUPAC name of (2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid (CID 158459172) is (2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid.
What is the SMILES notation for (2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid?
The canonical SMILES for (2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid is NCC(=O)C(NC(=O)[C@@H](N)Cc1ccccc1)C1CC(Br)=NO1.O=C(O)C(=O)O.
What is the InChIKey of (2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid?
The InChIKey is HEYLMJSZARWBTP-RJOASNRRSA-N. The full InChI is InChI=1S/C15H19BrN4O3.C2H2O4/c16-13-7-12(23-20-13)14(11(21)8-17)19-15(22)10(18)6-9-4-2-1-3-5-9;3-1(4)2(5)6/h1-5,10,12,14H,6-8,17-18H2,(H,19,22);(H,3,4)(H,5,6)/t10-,12?,14?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid?
(2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid has a molecular weight of 473.28 g/mol, XLogP of -0.78, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid is sourced from PubChem (CID 158459172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).