(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid

C8H11NO2 — CID 103266015

IUPAC(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid
SMILESC#CCC(C)N/C=C/C(=O)O
InChIInChI=1S/C8H11NO2/c1-3-4-7(2)9-6-5-8(10)11/h1,5-7,9H,4H2,2H3,(H,10,11)/b6-5+
InChIKeyHPJMMNWSAXLRMQ-AATRIKPKSA-N
MW153.18 g/mol
LogP0.59
Rot. Bonds4

About (E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid

(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid (PubChem CID 103266015) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid
PubChem CID103266015
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid
SMILESC#CCC(C)N/C=C/C(=O)O
InChIInChI=1S/C8H11NO2/c1-3-4-7(2)9-6-5-8(10)11/h1,5-7,9H,4H2,2H3,(H,10,11)/b6-5+
InChIKeyHPJMMNWSAXLRMQ-AATRIKPKSA-N
XLogP0.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid
CID 103267119
(E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid
CID 103246575
(E)-3-(pent-4-en-2-ylamino)prop-2-enoic acid
CID 103265682
(E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid
CID 103233776
N-pent-4-yn-2-ylpropanamide
CID 115661827
(E)-3-(but-3-en-2-ylamino)prop-2-enoic acid
CID 103264943
(E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid
CID 103245347
(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid
CID 131242265
2-amino-3-(pent-4-yn-2-ylamino)propanamide
CID 103266012
(E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid
CID 103254055
N-ethylpent-4-yn-2-amine
CID 62233889
(E)-4-(4-hydroxybutan-2-ylamino)-4-oxobut-2-enoic acid
CID 83176411

Frequently Asked Questions

What is the IUPAC name of (E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid (CID 103266015) is (E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid is C#CCC(C)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid?
The InChIKey is HPJMMNWSAXLRMQ-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-4-7(2)9-6-5-8(10)11/h1,5-7,9H,4H2,2H3,(H,10,11)/b6-5+.
What are the key properties of (E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid?
(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid has a molecular weight of 153.18 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid is sourced from PubChem (CID 103266015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).