(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid

C24H31N3O4 — CID 57312993

IUPAC(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(OCC)cc(OCC3CCCCC3)c2)cc1
InChIInChI=1S/C24H31N3O4/c1-2-30-20-12-18(13-21(14-20)31-15-16-6-4-3-5-7-16)22(24(28)29)27-19-10-8-17(9-11-19)23(25)26/h8-14,16,22,27H,2-7,15H2,1H3,(H3,25,26)(H,28,29)/t22-/m1/s1
InChIKeyGAWPNABHJGDNHZ-JOCHJYFZSA-N
MW425.53 g/mol
LogP4.57
Rot. Bonds10

About (2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid

(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid (PubChem CID 57312993) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
PubChem CID57312993
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(OCC)cc(OCC3CCCCC3)c2)cc1
InChIInChI=1S/C24H31N3O4/c1-2-30-20-12-18(13-21(14-20)31-15-16-6-4-3-5-7-16)22(24(28)29)27-19-10-8-17(9-11-19)23(25)26/h8-14,16,22,27H,2-7,15H2,1H3,(H3,25,26)(H,28,29)/t22-/m1/s1
InChIKeyGAWPNABHJGDNHZ-JOCHJYFZSA-N
XLogP4.57
TPSA117.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-carbamimidoylanilino)-2-[3-(2-cyclohexylethoxy)-5-ethoxyphenyl]acetic acid
CID 22039576
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 22040088
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]acetate;hydrochloride
CID 22039885
2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid
CID 22038814
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
3-(cyclohexylmethoxy)-5-methoxybenzenecarboximidamide
CID 103567631
(2S)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxyphenyl]acetic acid
CID 70003204
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid?
The IUPAC name of (2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid (CID 57312993) is (2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid.
What is the SMILES notation for (2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid?
The canonical SMILES for (2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid is [H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(OCC)cc(OCC3CCCCC3)c2)cc1.
What is the InChIKey of (2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid?
The InChIKey is GAWPNABHJGDNHZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-2-30-20-12-18(13-21(14-20)31-15-16-6-4-3-5-7-16)22(24(28)29)27-19-10-8-17(9-11-19)23(25)26/h8-14,16,22,27H,2-7,15H2,1H3,(H3,25,26)(H,28,29)/t22-/m1/s1.
What are the key properties of (2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid?
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid has a molecular weight of 425.53 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid is sourced from PubChem (CID 57312993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).