tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate

C23H34N2O4 — CID 173301574

IUPACtert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C1CCCCC1
InChIInChI=1S/C23H34N2O4/c1-16-10-8-9-13-18(16)14-19(25-22(28)29-23(2,3)4)21(27)24-20(15-26)17-11-6-5-7-12-17/h8-10,13,15,17,19-20H,5-7,11-12,14H2,1-4H3,(H,24,27)(H,25,28)/t19-,20+/m0/s1
InChIKeySIGCHQGRMUGOCU-VQTJNVASSA-N
MW402.54 g/mol
LogP3.69
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 173301574) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID173301574
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C1CCCCC1
InChIInChI=1S/C23H34N2O4/c1-16-10-8-9-13-18(16)14-19(25-22(28)29-23(2,3)4)21(27)24-20(15-26)17-11-6-5-7-12-17/h8-10,13,15,17,19-20H,5-7,11-12,14H2,1-4H3,(H,24,27)(H,25,28)/t19-,20+/m0/s1
InChIKeySIGCHQGRMUGOCU-VQTJNVASSA-N
XLogP3.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15601556
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate
CID 84730312
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
tert-butyl N-[1-[[1-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212880
tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate
CID 165466152
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034498
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
3-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103740515
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215000
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212887
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate (CID 173301574) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate is Cc1ccccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is SIGCHQGRMUGOCU-VQTJNVASSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-16-10-8-9-13-18(16)14-19(25-22(28)29-23(2,3)4)21(27)24-20(15-26)17-11-6-5-7-12-17/h8-10,13,15,17,19-20H,5-7,11-12,14H2,1-4H3,(H,24,27)(H,25,28)/t19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 402.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 173301574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).