(E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid

C9H17NO2 — CID 87178682

IUPAC(E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid
SMILESCC(C)N(C)C(C)/C=C/C(=O)O
InChIInChI=1S/C9H17NO2/c1-7(2)10(4)8(3)5-6-9(11)12/h5-8H,1-4H3,(H,11,12)/b6-5+
InChIKeyQIHOPDQXALHCLV-AATRIKPKSA-N
MW171.24 g/mol
LogP1.36
Rot. Bonds4

About (E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid

(E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid (PubChem CID 87178682) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid
PubChem CID87178682
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid
SMILESCC(C)N(C)C(C)/C=C/C(=O)O
InChIInChI=1S/C9H17NO2/c1-7(2)10(4)8(3)5-6-9(11)12/h5-8H,1-4H3,(H,11,12)/b6-5+
InChIKeyQIHOPDQXALHCLV-AATRIKPKSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-fluoropent-2-enoic acid
CID 87509994
(E,4S)-4-aminopent-2-enoic acid;hydrochloride
CID 87478864
(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid
CID 59008552
4-(dimethylamino)hex-2-enoic acid
CID 173288981
(Z)-4-[di(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663105
(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424
(2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid
CID 165355300
(E)-4-methylhex-2-enedioic acid
CID 102597366
(2E)-4,5-dimethylhepta-2,6-dienoic acid
CID 139530210
4-ethylhepta-2,5-dienedioic acid
CID 54361689
4-[trimethylsilyl(1-trimethylsilyloxypropan-2-yl)amino]pent-2-enoic acid
CID 175508518
bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid?
The IUPAC name of (E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid (CID 87178682) is (E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid?
The canonical SMILES for (E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid is CC(C)N(C)C(C)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid?
The InChIKey is QIHOPDQXALHCLV-AATRIKPKSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(2)10(4)8(3)5-6-9(11)12/h5-8H,1-4H3,(H,11,12)/b6-5+.
What are the key properties of (E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid?
(E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid is sourced from PubChem (CID 87178682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).