(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid

C28H26N2O7S — CID 155514912

IUPAC(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](Cc3ccccc3)C(=O)O)c3ccccc23)cc1
InChIInChI=1S/C28H26N2O7S/c1-37-20-11-13-21(14-12-20)38(35,36)30(18-27(31)32)26-16-15-24(22-9-5-6-10-23(22)26)29-25(28(33)34)17-19-7-3-2-4-8-19/h2-16,25,29H,17-18H2,1H3,(H,31,32)(H,33,34)/t25-/m0/s1
InChIKeyUPWCPDWGTNEAOO-VWLOTQADSA-N
MW534.59 g/mol
LogP4.24
Rot. Bonds11

About (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid (PubChem CID 155514912) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid
PubChem CID155514912
Molecular FormulaC28H26N2O7S
Molecular Weight534.59 g/mol
Exact Mass534.15
IUPAC Name(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](Cc3ccccc3)C(=O)O)c3ccccc23)cc1
InChIInChI=1S/C28H26N2O7S/c1-37-20-11-13-21(14-12-20)38(35,36)30(18-27(31)32)26-16-15-24(22-9-5-6-10-23(22)26)29-25(28(33)34)17-19-7-3-2-4-8-19/h2-16,25,29H,17-18H2,1H3,(H,31,32)(H,33,34)/t25-/m0/s1
InChIKeyUPWCPDWGTNEAOO-VWLOTQADSA-N
XLogP4.24
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 73330369
N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
CID 77461035
2-[(4-Aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide
CID 164513524
2,2'-(Naphthalene-1,4-Diylbis(((4-Methoxyphenyl)sulfonyl)azanediyl))diacetamide
CID 91885637
Keap1-Nrf2-IN-1
CID 138911332
(2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid
CID 139559930
2-[(4-Methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid
CID 139559931
((S)-4''-Methoxy-biphenyl-4-sulfonylamino)-(4-phenylamino-cyclohexyl)-acetic acid
CID 44302416
(4''-Methoxy-biphenyl-4-sulfonylamino)-(3-phenylamino-cyclohexyl)-acetic acid
CID 44302661
2-[[4-[Carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 122184785
2-[[4-[Carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid
CID 122184788
Ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetate
CID 122194810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid (CID 155514912) is (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](Cc3ccccc3)C(=O)O)c3ccccc23)cc1.
What is the InChIKey of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid?
The InChIKey is UPWCPDWGTNEAOO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-37-20-11-13-21(14-12-20)38(35,36)30(18-27(31)32)26-16-15-24(22-9-5-6-10-23(22)26)29-25(28(33)34)17-19-7-3-2-4-8-19/h2-16,25,29H,17-18H2,1H3,(H,31,32)(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid has a molecular weight of 534.59 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 155514912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).