4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid

C27H35N3O9 — CID 175514016

IUPAC4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
SMILESCOCCOCCOC(=O)Nc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H35N3O9/c1-27(2,3)39-26(35)30-22(23(31)28-20-11-7-19(8-12-20)24(32)33)17-18-5-9-21(10-6-18)29-25(34)38-16-15-37-14-13-36-4/h5-12,22H,13-17H2,1-4H3,(H,28,31)(H,29,34)(H,30,35)(H,32,33)/t22-/m0/s1
InChIKeyKAXQZQFLZVLZNM-QFIPXVFZSA-N
MW545.59 g/mol
LogP3.67
Rot. Bonds13

About 4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid

4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid (PubChem CID 175514016) has the molecular formula C27H35N3O9 and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
PubChem CID175514016
Molecular FormulaC27H35N3O9
Molecular Weight545.59 g/mol
Exact Mass545.24
IUPAC Name4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
SMILESCOCCOCCOC(=O)Nc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H35N3O9/c1-27(2,3)39-26(35)30-22(23(31)28-20-11-7-19(8-12-20)24(32)33)17-18-5-9-21(10-6-18)29-25(34)38-16-15-37-14-13-36-4/h5-12,22H,13-17H2,1-4H3,(H,28,31)(H,29,34)(H,30,35)(H,32,33)/t22-/m0/s1
InChIKeyKAXQZQFLZVLZNM-QFIPXVFZSA-N
XLogP3.67
TPSA161.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid
CID 167109823
tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 175514026
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91607496
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966
dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10742445
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid (CID 175514016) is 4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid is COCCOCCOC(=O)Nc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid?
The InChIKey is KAXQZQFLZVLZNM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35N3O9/c1-27(2,3)39-26(35)30-22(23(31)28-20-11-7-19(8-12-20)24(32)33)17-18-5-9-21(10-6-18)29-25(34)38-16-15-37-14-13-36-4/h5-12,22H,13-17H2,1-4H3,(H,28,31)(H,29,34)(H,30,35)(H,32,33)/t22-/m0/s1.
What are the key properties of 4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid?
4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid has a molecular weight of 545.59 g/mol, XLogP of 3.67, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid is sourced from PubChem (CID 175514016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).