4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid

C20H29N3O5 — CID 122024254

IUPAC4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C20H29N3O5/c1-28-12-11-21-18(24)17(13-14-5-3-2-4-6-14)23-20(27)22-16-9-7-15(8-10-16)19(25)26/h2-6,15-17H,7-13H2,1H3,(H,21,24)(H,25,26)(H2,22,23,27)/t15?,16?,17-/m0/s1
InChIKeyWDAWENFEHXPLAF-JCYILVPMSA-N
MW391.47 g/mol
LogP1.30
Rot. Bonds9

About 4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122024254) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122024254
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C20H29N3O5/c1-28-12-11-21-18(24)17(13-14-5-3-2-4-6-14)23-20(27)22-16-9-7-15(8-10-16)19(25)26/h2-6,15-17H,7-13H2,1H3,(H,21,24)(H,25,26)(H2,22,23,27)/t15?,16?,17-/m0/s1
InChIKeyWDAWENFEHXPLAF-JCYILVPMSA-N
XLogP1.30
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-2-hydroxy-3-phenylpropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023942
(2S)-N-(2-methoxyethyl)-2-methyl-3-phenylpropanamide
CID 141196582
4-[[4-(methoxymethyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 60809682
4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 88611504
(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006512
(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
CID 2001021
3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide
CID 142830946
(2S)-N-cyclopropyl-2-[[(2R)-2-methylsulfanylpropanoyl]amino]-3-phenylpropanamide
CID 95291680
(2R)-N-cyclopropyl-3-phenyl-2-(pyridin-4-ylcarbamoylamino)propanamide
CID 94798428
(2S)-N-cyclopropyl-2-(naphthalen-1-ylcarbamoylamino)-3-phenylpropanamide
CID 52506751
4-[[4-(2-methylpropyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 166193453

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122024254) is 4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid is COCCNC(=O)[C@H](Cc1ccccc1)NC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is WDAWENFEHXPLAF-JCYILVPMSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-28-12-11-21-18(24)17(13-14-5-3-2-4-6-14)23-20(27)22-16-9-7-15(8-10-16)19(25)26/h2-6,15-17H,7-13H2,1H3,(H,21,24)(H,25,26)(H2,22,23,27)/t15?,16?,17-/m0/s1.
What are the key properties of 4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 1.30, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).