methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate

C19H30N2O3 — CID 8998518

IUPACmethyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate
SMILESCCCCc1ccc([C@@H](N[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)/t14-,17-/m0/s1
InChIKeyHJAPOHNBOQAPEQ-YOEHRIQHSA-N
MW334.46 g/mol
LogP3.59
Rot. Bonds8

About methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate

methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate (PubChem CID 8998518) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate
PubChem CID8998518
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Namemethyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate
SMILESCCCCc1ccc([C@@H](N[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)/t14-,17-/m0/s1
InChIKeyHJAPOHNBOQAPEQ-YOEHRIQHSA-N
XLogP3.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-carbamoyl-2-[[(1R)-2-methyl-1-(4-propylphenyl)propyl]amino]propanamide
CID 8970695
methyl N-[(2R)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate
CID 9129796
[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8998517
(2R)-2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-N-(methylcarbamoyl)propanamide
CID 8992288
methyl N-[(2S)-2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]carbamate
CID 9136375
1-(4-butylphenyl)-N-ethyl-2-methylpropan-1-amine
CID 43393753
4-amino-N-[1-(4-butylphenyl)-2-methylpropyl]-3-methoxybutanamide;hydrochloride
CID 120587327
2-amino-N-[1-(4-butylphenyl)-2-methylpropyl]acetamide;hydrochloride
CID 119272781
1-butyl-4-(1-methoxyethyl)benzene
CID 143934734
(2R)-2-amino-N-[2-methyl-1-(4-propylphenyl)propyl]propanamide
CID 119273049
diethyl 2-(4-butylphenyl)propanedioate
CID 14527868
2-(4-butylphenyl)propanamide
CID 90926449

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate (CID 8998518) is methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate is CCCCc1ccc([C@@H](N[C@@H](C)C(=O)NC(=O)OC)C(C)C)cc1.
What is the InChIKey of methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate?
The InChIKey is HJAPOHNBOQAPEQ-YOEHRIQHSA-N. 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)/t14-,17-/m0/s1.
What are the key properties of methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate?
methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate has a molecular weight of 334.46 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-[[(1S)-1-(4-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate is sourced from PubChem (CID 8998518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).