methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate

C24H34N2O5 — CID 166156830

IUPACmethyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CC1CCCCC1)N(C(=O)OCc1ccccc1)C1CC1
InChIInChI=1S/C24H34N2O5/c1-17(23(28)30-2)25-22(27)21(15-18-9-5-3-6-10-18)26(20-13-14-20)24(29)31-16-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20-21H,3,5-6,9-10,13-16H2,1-2H3,(H,25,27)/t17-,21-/m0/s1
InChIKeyNABFODZNHAFPNT-UWJYYQICSA-N
MW430.55 g/mol
LogP3.80
Rot. Bonds9

About methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate (PubChem CID 166156830) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate
PubChem CID166156830
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Namemethyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CC1CCCCC1)N(C(=O)OCc1ccccc1)C1CC1
InChIInChI=1S/C24H34N2O5/c1-17(23(28)30-2)25-22(27)21(15-18-9-5-3-6-10-18)26(20-13-14-20)24(29)31-16-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20-21H,3,5-6,9-10,13-16H2,1-2H3,(H,25,27)/t17-,21-/m0/s1
InChIKeyNABFODZNHAFPNT-UWJYYQICSA-N
XLogP3.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
CID 10155562
benzyl N-[4-(2-methoxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;4-(2-methoxyethyl)-N-propan-2-ylcyclohexan-1-amine
CID 159915632
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
benzyl N-(1-cyclobutylpropan-2-yl)-N-methylcarbamate;formic acid
CID 163373377
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 67703490
benzyl N-butan-2-yl-N-piperidin-4-ylcarbamate
CID 18677686
benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566633
(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate (CID 166156830) is methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CC1CCCCC1)N(C(=O)OCc1ccccc1)C1CC1.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate?
The InChIKey is NABFODZNHAFPNT-UWJYYQICSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-17(23(28)30-2)25-22(27)21(15-18-9-5-3-6-10-18)26(20-13-14-20)24(29)31-16-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20-21H,3,5-6,9-10,13-16H2,1-2H3,(H,25,27)/t17-,21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate has a molecular weight of 430.55 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 166156830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).