(2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid

C27H31N3O5 — CID 66912894

IUPAC(2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid
SMILESCc1nc2ccccc2nc1OCCOc1cccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)O)c1
InChIInChI=1S/C27H31N3O5/c1-18-26(30-23-13-6-5-12-22(23)28-18)35-15-14-34-21-11-7-10-20(17-21)25(31)29-24(27(32)33)16-19-8-3-2-4-9-19/h5-7,10-13,17,19,24H,2-4,8-9,14-16H2,1H3,(H,29,31)(H,32,33)/t24-/m0/s1
InChIKeyRHNPOGZSXYNICV-DEOSSOPVSA-N
MW477.56 g/mol
LogP4.55
Rot. Bonds10

About (2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid

(2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid (PubChem CID 66912894) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid
PubChem CID66912894
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid
SMILESCc1nc2ccccc2nc1OCCOc1cccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)O)c1
InChIInChI=1S/C27H31N3O5/c1-18-26(30-23-13-6-5-12-22(23)28-18)35-15-14-34-21-11-7-10-20(17-21)25(31)29-24(27(32)33)16-19-8-3-2-4-9-19/h5-7,10-13,17,19,24H,2-4,8-9,14-16H2,1H3,(H,29,31)(H,32,33)/t24-/m0/s1
InChIKeyRHNPOGZSXYNICV-DEOSSOPVSA-N
XLogP4.55
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid
CID 66912825
(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62920008
(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 112734855
3-cyclopropyl-2-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]propanoic acid
CID 120535893
3-phenyl-2-[(3-propoxybenzoyl)amino]propanoic acid
CID 119165643
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-cyclohexylpropanoate
CID 91059874
(2R)-3-cyclopropyl-2-[(2-methylquinoline-4-carbonyl)amino]propanoic acid
CID 129467380
N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide
CID 87914809
(2S)-5-cyclohexyl-2-[(3-methylbenzoyl)amino]pentanoic acid
CID 58700147
3-cyclopropyl-2-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid
CID 120535841
N-cyclopentyloxy-3-(2-methoxyethoxy)benzamide
CID 75442730

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid (CID 66912894) is (2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid is Cc1nc2ccccc2nc1OCCOc1cccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)O)c1.
What is the InChIKey of (2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid?
The InChIKey is RHNPOGZSXYNICV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-18-26(30-23-13-6-5-12-22(23)28-18)35-15-14-34-21-11-7-10-20(17-21)25(31)29-24(27(32)33)16-19-8-3-2-4-9-19/h5-7,10-13,17,19,24H,2-4,8-9,14-16H2,1H3,(H,29,31)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid?
(2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid has a molecular weight of 477.56 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 66912894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).