2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid

C20H29N3O4 — CID 4839496

IUPAC2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)NCC1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C20H29N3O4/c1-13(21)18(24)22-12-15-7-9-16(10-8-15)19(25)23-17(20(26)27)11-14-5-3-2-4-6-14/h2-6,13,15-17H,7-12,21H2,1H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyCWXMCIPULJJRJO-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.07
Rot. Bonds8

About 2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid

2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid (PubChem CID 4839496) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
PubChem CID4839496
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)NCC1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C20H29N3O4/c1-13(21)18(24)22-12-15-7-9-16(10-8-15)19(25)23-17(20(26)27)11-14-5-3-2-4-6-14/h2-6,13,15-17H,7-12,21H2,1H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyCWXMCIPULJJRJO-UHFFFAOYSA-N
XLogP1.07
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 14233114
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54457720
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 10139735
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 52994219

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid (CID 4839496) is 2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid is CC(N)C(=O)NCC1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of 2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is CWXMCIPULJJRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-13(21)18(24)22-12-15-7-9-16(10-8-15)19(25)23-17(20(26)27)11-14-5-3-2-4-6-14/h2-6,13,15-17H,7-12,21H2,1H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid?
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 375.47 g/mol, XLogP of 1.07, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 4839496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).