2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid

C25H31N3O4 — CID 10322647

IUPAC2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C25H31N3O4/c26-16-19-6-10-20(11-7-19)24(31)28-22(14-17-4-2-1-3-5-17)25(32)27-21-12-8-18(9-13-21)15-23(29)30/h1-5,8-9,12-13,19-20,22H,6-7,10-11,14-16,26H2,(H,27,32)(H,28,31)(H,29,30)
InChIKeyMHXICYJVWPVGLT-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.74
Rot. Bonds9

About 2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid

2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid (PubChem CID 10322647) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid
PubChem CID10322647
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C25H31N3O4/c26-16-19-6-10-20(11-7-19)24(31)28-22(14-17-4-2-1-3-5-17)25(32)27-21-12-8-18(9-13-21)15-23(29)30/h1-5,8-9,12-13,19-20,22H,6-7,10-11,14-16,26H2,(H,27,32)(H,28,31)(H,29,30)
InChIKeyMHXICYJVWPVGLT-UHFFFAOYSA-N
XLogP2.74
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

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Libenzapril
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CID 3073462
3-[4-(Benzylamino)phenyl]propanoic acid
CID 23346507
2-(4-{[(4-Phenylphenyl)methyl]amino}phenyl)cyclopropane-1-carboxylic acid
CID 24825485
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
CID 10475845
alpha-(Phenylamino)benzeneacetic acid
CID 19375
(R)-2-[(S)-1-(3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-propionic acid
CID 10478364
3-(4-{[(4-Phenylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825484
H-Apa-ala-Gly-Phe-leu-OH
CID 44439872
RP-69758
CID 9847721
(+/-)-2-(2-Cinnamamidobenzamido)-3-phenylpropanoic acid
CID 11200806

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid (CID 10322647) is 2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid is NCC1CCC(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(CC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid?
The InChIKey is MHXICYJVWPVGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c26-16-19-6-10-20(11-7-19)24(31)28-22(14-17-4-2-1-3-5-17)25(32)27-21-12-8-18(9-13-21)15-23(29)30/h1-5,8-9,12-13,19-20,22H,6-7,10-11,14-16,26H2,(H,27,32)(H,28,31)(H,29,30).
What are the key properties of 2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid?
2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid has a molecular weight of 437.54 g/mol, XLogP of 2.74, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 10322647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).