[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid

C18H30N3O5+ — CID 159108771

IUPAC[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC=O)C(=O)O.COC[C@@H]([NH3+])C(=O)NCc1ccccc1
InChIInChI=1S/C11H16N2O2.C7H13NO3/c1-15-8-10(12)11(14)13-7-9-5-3-2-4-6-9;1-5(2)3-6(7(10)11)8-4-9/h2-6,10H,7-8,12H2,1H3,(H,13,14);4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/p+1/t10-;6-/m10/s1
InChIKeyKEFHCMVIYHEOLB-RLEZYWNBSA-O
MW368.45 g/mol
LogP-0.21
Rot. Bonds10

About [(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid

[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid (PubChem CID 159108771) has the molecular formula C18H30N3O5+ and a molecular weight of 368.45 g/mol. Its IUPAC name is [(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid.

Molecular Properties

Compound Name[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid
PubChem CID159108771
Molecular FormulaC18H30N3O5+
Molecular Weight368.45 g/mol
Exact Mass368.22
IUPAC Name[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC=O)C(=O)O.COC[C@@H]([NH3+])C(=O)NCc1ccccc1
InChIInChI=1S/C11H16N2O2.C7H13NO3/c1-15-8-10(12)11(14)13-7-9-5-3-2-4-6-9;1-5(2)3-6(7(10)11)8-4-9/h2-6,10H,7-8,12H2,1H3,(H,13,14);4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/p+1/t10-;6-/m10/s1
InChIKeyKEFHCMVIYHEOLB-RLEZYWNBSA-O
XLogP-0.21
TPSA132.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
2-formamido-5-methoxy-4-methylpentanoic acid
CID 116502113
2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 156569259
2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate
CID 141445219
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
CID 10822877
(2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide
CID 172598061
(2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide
CID 124928898
phenyl (2S)-2-formamido-3-methoxypropanoate
CID 101011313
(2S)-N-benzyl-2-[[2-(ethylamino)acetyl]amino]-3-methoxypropanamide
CID 10979254
N-benzyl-2-(chloromethyl)-3-methoxypropanamide
CID 143985847
(2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid
CID 122037606
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 56960724

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid?
The IUPAC name of [(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid (CID 159108771) is [(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid.
What is the SMILES notation for [(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid?
The canonical SMILES for [(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid is CC(C)C[C@H](NC=O)C(=O)O.COC[C@@H]([NH3+])C(=O)NCc1ccccc1.
What is the InChIKey of [(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid?
The InChIKey is KEFHCMVIYHEOLB-RLEZYWNBSA-O. The full InChI is InChI=1S/C11H16N2O2.C7H13NO3/c1-15-8-10(12)11(14)13-7-9-5-3-2-4-6-9;1-5(2)3-6(7(10)11)8-4-9/h2-6,10H,7-8,12H2,1H3,(H,13,14);4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/p+1/t10-;6-/m10/s1.
What are the key properties of [(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid?
[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid has a molecular weight of 368.45 g/mol, XLogP of -0.21, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]azanium;(2S)-2-formamido-4-methylpentanoic acid is sourced from PubChem (CID 159108771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).