(Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid

C9H17NO3 — CID 103254149

IUPAC(Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid
SMILESC/C(=C/CNCCC(C)O)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(9(12)13)3-5-10-6-4-8(2)11/h3,8,10-11H,4-6H2,1-2H3,(H,12,13)/b7-3-
InChIKeyBYSVIITUEVVSIO-CLTKARDFSA-N
MW187.24 g/mol
LogP0.38
Rot. Bonds6

About (Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid

(Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid (PubChem CID 103254149) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid
PubChem CID103254149
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid
SMILESC/C(=C/CNCCC(C)O)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(9(12)13)3-5-10-6-4-8(2)11/h3,8,10-11H,4-6H2,1-2H3,(H,12,13)/b7-3-
InChIKeyBYSVIITUEVVSIO-CLTKARDFSA-N
XLogP0.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190572
(Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid
CID 103263353
4-(5-hydroxypentylamino)-2-methylbut-2-enoic acid
CID 107318225
2-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321
8-hydroxy-2-methylnon-2-enoic acid
CID 57087697
4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
(Z)-4-[[3-(dimethylamino)-3-oxopropyl]amino]-2-methylbut-2-enoic acid
CID 103244699
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
CID 103231137
(Z)-4-(2-but-3-enoxyethylamino)-2-methylbut-2-enoic acid
CID 106402209
(Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid
CID 103252380

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid (CID 103254149) is (Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid is C/C(=C/CNCCC(C)O)C(=O)O.
What is the InChIKey of (Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid?
The InChIKey is BYSVIITUEVVSIO-CLTKARDFSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(9(12)13)3-5-10-6-4-8(2)11/h3,8,10-11H,4-6H2,1-2H3,(H,12,13)/b7-3-.
What are the key properties of (Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid?
(Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103254149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).