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

C24H30N2O6S — CID 57011030

IUPAC(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NC(=O)C3CCC(CN)CC3)C(=O)O)cc2)cc1
InChIInChI=1S/C24H30N2O6S/c1-16-2-12-21(13-3-16)33(30,31)32-20-10-6-17(7-11-20)14-22(24(28)29)26-23(27)19-8-4-18(15-25)5-9-19/h2-3,6-7,10-13,18-19,22H,4-5,8-9,14-15,25H2,1H3,(H,26,27)(H,28,29)/t18?,19?,22-/m0/s1
InChIKeyTUISRVSEITZLBA-AJTFCVKESA-N
MW474.58 g/mol
LogP2.64
Rot. Bonds9

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

(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid (PubChem CID 57011030) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid
PubChem CID57011030
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NC(=O)C3CCC(CN)CC3)C(=O)O)cc2)cc1
InChIInChI=1S/C24H30N2O6S/c1-16-2-12-21(13-3-16)33(30,31)32-20-10-6-17(7-11-20)14-22(24(28)29)26-23(27)19-8-4-18(15-25)5-9-19/h2-3,6-7,10-13,18-19,22H,4-5,8-9,14-15,25H2,1H3,(H,26,27)(H,28,29)/t18?,19?,22-/m0/s1
InChIKeyTUISRVSEITZLBA-AJTFCVKESA-N
XLogP2.64
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54457720
(2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
CID 45377462
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 176691240
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 14837094
3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid
CID 162418962
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 79527189
propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296654
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034314
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid (CID 57011030) is (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid is Cc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NC(=O)C3CCC(CN)CC3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid?
The InChIKey is TUISRVSEITZLBA-AJTFCVKESA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-16-2-12-21(13-3-16)33(30,31)32-20-10-6-17(7-11-20)14-22(24(28)29)26-23(27)19-8-4-18(15-25)5-9-19/h2-3,6-7,10-13,18-19,22H,4-5,8-9,14-15,25H2,1H3,(H,26,27)(H,28,29)/t18?,19?,22-/m0/s1.
What are the key properties of (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid?
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid has a molecular weight of 474.58 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid is sourced from PubChem (CID 57011030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).