(2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate

C24H38N2O3 — CID 167121813

IUPAC(2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCC(C(=O)OCC(C)(C)N)c1ccccc1
InChIInChI=1S/C24H38N2O3/c1-16(2)19-12-11-17(3)13-20(19)22(27)26-14-21(18-9-7-6-8-10-18)23(28)29-15-24(4,5)25/h6-10,16-17,19-21H,11-15,25H2,1-5H3,(H,26,27)/t17-,19+,20-,21?/m1/s1
InChIKeySTPMMQFDKDVSBM-IOTSQUBESA-N
MW402.58 g/mol
LogP3.88
Rot. Bonds8

About (2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate

(2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate (PubChem CID 167121813) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is (2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate.

Molecular Properties

Compound Name(2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
PubChem CID167121813
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name(2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCC(C(=O)OCC(C)(C)N)c1ccccc1
InChIInChI=1S/C24H38N2O3/c1-16(2)19-12-11-17(3)13-20(19)22(27)26-14-21(18-9-7-6-8-10-18)23(28)29-15-24(4,5)25/h6-10,16-17,19-21H,11-15,25H2,1-5H3,(H,26,27)/t17-,19+,20-,21?/m1/s1
InChIKeySTPMMQFDKDVSBM-IOTSQUBESA-N
XLogP3.88
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 169225329
tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 126629581
(2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129070902
tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 126647652
N-[2-[[(2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]benzamide
CID 129071075
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 126616754
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695
(1R,2S,5R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992313
5-methyl-N-phenacyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66831556
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601
(2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129071076

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate?
The IUPAC name of (2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate (CID 167121813) is (2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate.
What is the SMILES notation for (2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate?
The canonical SMILES for (2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCC(C(=O)OCC(C)(C)N)c1ccccc1.
What is the InChIKey of (2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate?
The InChIKey is STPMMQFDKDVSBM-IOTSQUBESA-N. The full InChI is InChI=1S/C24H38N2O3/c1-16(2)19-12-11-17(3)13-20(19)22(27)26-14-21(18-9-7-6-8-10-18)23(28)29-15-24(4,5)25/h6-10,16-17,19-21H,11-15,25H2,1-5H3,(H,26,27)/t17-,19+,20-,21?/m1/s1.
What are the key properties of (2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate?
(2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate has a molecular weight of 402.58 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate is sourced from PubChem (CID 167121813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).