(2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid

C19H25NO4 — CID 149301343

IUPAC(2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid
SMILESO=C(/C=C/c1ccc(CN[C@H](C(=O)O)C2CCCCC2)cc1)CO
InChIInChI=1S/C19H25NO4/c21-13-17(22)11-10-14-6-8-15(9-7-14)12-20-18(19(23)24)16-4-2-1-3-5-16/h6-11,16,18,20-21H,1-5,12-13H2,(H,23,24)/b11-10+/t18-/m0/s1
InChIKeyXWUWRTIDLBYGIR-ZGKFYVQTSA-N
MW331.41 g/mol
LogP2.38
Rot. Bonds8

About (2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid

(2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid (PubChem CID 149301343) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid
PubChem CID149301343
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid
SMILESO=C(/C=C/c1ccc(CN[C@H](C(=O)O)C2CCCCC2)cc1)CO
InChIInChI=1S/C19H25NO4/c21-13-17(22)11-10-14-6-8-15(9-7-14)12-20-18(19(23)24)16-4-2-1-3-5-16/h6-11,16,18,20-21H,1-5,12-13H2,(H,23,24)/b11-10+/t18-/m0/s1
InChIKeyXWUWRTIDLBYGIR-ZGKFYVQTSA-N
XLogP2.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid with MolForge

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Related Compounds

2-cyclopropyl-2-[(4-cyclopropylphenyl)methylamino]acetic acid
CID 79978602
(2-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123216575
(3-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123605470
(2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid
CID 68577008
(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid
CID 157379960
(2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid
CID 87239843
2-(benzylcarbamoylamino)-2-cyclohexylacetic acid
CID 61182880
cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 126698968
2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid
CID 66479518
cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate
CID 160512519
cyclopentyl 2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate
CID 74423775
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-2-(oxan-4-yl)acetic acid
CID 167842135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid (CID 149301343) is (2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid is O=C(/C=C/c1ccc(CN[C@H](C(=O)O)C2CCCCC2)cc1)CO.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid?
The InChIKey is XWUWRTIDLBYGIR-ZGKFYVQTSA-N. The full InChI is InChI=1S/C19H25NO4/c21-13-17(22)11-10-14-6-8-15(9-7-14)12-20-18(19(23)24)16-4-2-1-3-5-16/h6-11,16,18,20-21H,1-5,12-13H2,(H,23,24)/b11-10+/t18-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid?
(2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid has a molecular weight of 331.41 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 149301343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).