(2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid

C24H34N2O6 — CID 173100558

IUPAC(2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid
SMILESCC(C)COC(C)ONC(=O)C=Cc1cccc(C(=O)N[C@H](C(=O)O)C2CCCCC2)c1
InChIInChI=1S/C24H34N2O6/c1-16(2)15-31-17(3)32-26-21(27)13-12-18-8-7-11-20(14-18)23(28)25-22(24(29)30)19-9-5-4-6-10-19/h7-8,11-14,16-17,19,22H,4-6,9-10,15H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/t17?,22-/m0/s1
InChIKeyCRSXNPQFCNKQHK-UGNFMNBCSA-N
MW446.54 g/mol
LogP3.53
Rot. Bonds11

About (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid (PubChem CID 173100558) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid
PubChem CID173100558
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name(2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid
SMILESCC(C)COC(C)ONC(=O)C=Cc1cccc(C(=O)N[C@H](C(=O)O)C2CCCCC2)c1
InChIInChI=1S/C24H34N2O6/c1-16(2)15-31-17(3)32-26-21(27)13-12-18-8-7-11-20(14-18)23(28)25-22(24(29)30)19-9-5-4-6-10-19/h7-8,11-14,16-17,19,22H,4-6,9-10,15H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/t17?,22-/m0/s1
InChIKeyCRSXNPQFCNKQHK-UGNFMNBCSA-N
XLogP3.53
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 91577214
(2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid
CID 173100552
(E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide
CID 59145612
2-[(3-acetamidobenzoyl)amino]-2-cyclopropylacetic acid
CID 62696710
2-cyclopropyl-2-[[3-(methoxymethyl)benzoyl]amino]acetic acid
CID 62697280
2-[(3-amino-4-chlorobenzoyl)amino]-2-cyclohexylacetic acid
CID 61159785
2-cyclopropyl-2-[(3-iodobenzoyl)amino]acetic acid
CID 62696091
2-[(4-amino-3-fluorobenzoyl)amino]-2-cyclohexylacetic acid
CID 63188445
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
2-[(3-chlorobenzoyl)amino]-2-cyclopropylacetic acid
CID 55108280
3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76930375
(2S)-2-benzamido-2-cyclopropylacetic acid
CID 94553117

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid (CID 173100558) is (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid is CC(C)COC(C)ONC(=O)C=Cc1cccc(C(=O)N[C@H](C(=O)O)C2CCCCC2)c1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid?
The InChIKey is CRSXNPQFCNKQHK-UGNFMNBCSA-N. The full InChI is InChI=1S/C24H34N2O6/c1-16(2)15-31-17(3)32-26-21(27)13-12-18-8-7-11-20(14-18)23(28)25-22(24(29)30)19-9-5-4-6-10-19/h7-8,11-14,16-17,19,22H,4-6,9-10,15H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/t17?,22-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid has a molecular weight of 446.54 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 173100558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).