(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C24H30N2O4 — CID 54457720

IUPAC(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CC1
InChIInChI=1S/C24H30N2O4/c25-15-18-6-10-20(11-7-18)23(27)26-22(24(28)29)14-17-8-12-21(13-9-17)30-16-19-4-2-1-3-5-19/h1-5,8-9,12-13,18,20,22H,6-7,10-11,14-16,25H2,(H,26,27)(H,28,29)/t18?,20?,22-/m0/s1
InChIKeyWZKCPWCGUJAAPY-ZNIKRAEXSA-N
MW410.51 g/mol
LogP3.14
Rot. Bonds9

About (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 54457720) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID54457720
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CC1
InChIInChI=1S/C24H30N2O4/c25-15-18-6-10-20(11-7-18)23(27)26-22(24(28)29)14-17-8-12-21(13-9-17)30-16-19-4-2-1-3-5-19/h1-5,8-9,12-13,18,20,22H,6-7,10-11,14-16,25H2,(H,26,27)(H,28,29)/t18?,20?,22-/m0/s1
InChIKeyWZKCPWCGUJAAPY-ZNIKRAEXSA-N
XLogP3.14
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 18637480
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 10929303
4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 14837094
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid
CID 57011030
2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 143603300
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 14233114

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 54457720) is (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is NCC1CCC(C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is WZKCPWCGUJAAPY-ZNIKRAEXSA-N. The full InChI is InChI=1S/C24H30N2O4/c25-15-18-6-10-20(11-7-18)23(27)26-22(24(28)29)14-17-8-12-21(13-9-17)30-16-19-4-2-1-3-5-19/h1-5,8-9,12-13,18,20,22H,6-7,10-11,14-16,25H2,(H,26,27)(H,28,29)/t18?,20?,22-/m0/s1.
What are the key properties of (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 410.51 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 54457720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).