[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium

C19H31N2O3+ — CID 8998517

IUPAC[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
SMILESCCCCc1ccc([C@@H]([NH2+][C@@H](C)C(=O)NC(=O)OC)C(C)C)cc1
InChIInChI=1S/C19H30N2O3/c1-6-7-8-15-9-11-16(12-10-15)17(13(2)3)20-14(4)18(22)21-19(23)24-5/h9-14,17,20H,6-8H2,1-5H3,(H,21,22,23)/p+1/t14-,17-/m0/s1
InChIKeyHJAPOHNBOQAPEQ-YOEHRIQHSA-O
MW335.47 g/mol
LogP2.56
Rot. Bonds8

About [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium

[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium (PubChem CID 8998517) has the molecular formula C19H31N2O3+ and a molecular weight of 335.47 g/mol. Its IUPAC name is [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
PubChem CID8998517
Molecular FormulaC19H31N2O3+
Molecular Weight335.47 g/mol
Exact Mass335.23
IUPAC Name[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
SMILESCCCCc1ccc([C@@H]([NH2+][C@@H](C)C(=O)NC(=O)OC)C(C)C)cc1
InChIInChI=1S/C19H30N2O3/c1-6-7-8-15-9-11-16(12-10-15)17(13(2)3)20-14(4)18(22)21-19(23)24-5/h9-14,17,20H,6-8H2,1-5H3,(H,21,22,23)/p+1/t14-,17-/m0/s1
InChIKeyHJAPOHNBOQAPEQ-YOEHRIQHSA-O
XLogP2.56
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate
CID 8998518
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-2-methyl-1-(4-propylphenyl)propyl]azanium
CID 8970393
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium
CID 8996028
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium
CID 8996150
[(1R)-1-(4-bromophenyl)propyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8643637
methyl 2-(4-butylphenyl)acetate
CID 10442975
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 9129750
1-butyl-4-(1-methoxyethyl)benzene
CID 143934734
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8638799
2-(4-butylphenyl)propanamide
CID 90926449
diethyl 2-(4-butylphenyl)propanedioate
CID 14527868
methyl N-[(2S)-2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]carbamate
CID 9136375

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium (CID 8998517) is [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium is CCCCc1ccc([C@@H]([NH2+][C@@H](C)C(=O)NC(=O)OC)C(C)C)cc1.
What is the InChIKey of [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is HJAPOHNBOQAPEQ-YOEHRIQHSA-O. The full InChI is InChI=1S/C19H30N2O3/c1-6-7-8-15-9-11-16(12-10-15)17(13(2)3)20-14(4)18(22)21-19(23)24-5/h9-14,17,20H,6-8H2,1-5H3,(H,21,22,23)/p+1/t14-,17-/m0/s1.
What are the key properties of [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 335.47 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8998517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).