(Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid

C11H21NO3 — CID 103243022

IUPAC(Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNC(CO)CC(C)C)C(=O)O
InChIInChI=1S/C11H21NO3/c1-8(2)6-10(7-13)12-5-4-9(3)11(14)15/h4,8,10,12-13H,5-7H2,1-3H3,(H,14,15)/b9-4-
InChIKeyIRFZVSIAUFALCS-WTKPLQERSA-N
MW215.29 g/mol
LogP1.01
Rot. Bonds7

About (Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid

(Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid (PubChem CID 103243022) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid
PubChem CID103243022
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNC(CO)CC(C)C)C(=O)O
InChIInChI=1S/C11H21NO3/c1-8(2)6-10(7-13)12-5-4-9(3)11(14)15/h4,8,10,12-13H,5-7H2,1-3H3,(H,14,15)/b9-4-
InChIKeyIRFZVSIAUFALCS-WTKPLQERSA-N
XLogP1.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2e,4e)-6-((1-Hydroxy-3-methylpentan-2-yl)amino)-5-methyl-6-oxohexa-2,4-dienoic acid
CID 168059150
(2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid
CID 155069613
4-[(1-Hydroxy-4-methylpentan-2-yl)amino]-4-oxobut-2-enoic acid
CID 61247149
4-[(1-Hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992575
ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
CID 80547254
(E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid
CID 102096046
(Z)-2-methyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230400
(Z)-2-methyl-4-(pentan-2-ylamino)but-2-enoic acid
CID 103231784
(Z)-2-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid
CID 103237637
3-Methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid
CID 103237652
(Z)-4-(1-hydroxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103237986
4-(1-Hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
CID 103238003

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid (CID 103243022) is (Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid is C/C(=C/CNC(CO)CC(C)C)C(=O)O.
What is the InChIKey of (Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid?
The InChIKey is IRFZVSIAUFALCS-WTKPLQERSA-N. The full InChI is InChI=1S/C11H21NO3/c1-8(2)6-10(7-13)12-5-4-9(3)11(14)15/h4,8,10,12-13H,5-7H2,1-3H3,(H,14,15)/b9-4-.
What are the key properties of (Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid?
(Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103243022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).