(2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid

C11H18N2O3 — CID 171356377

IUPAC(2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid
SMILESC=C(C[C@H](N)C(=O)O)C(=O)N1CCCCC1
InChIInChI=1S/C11H18N2O3/c1-8(7-9(12)11(15)16)10(14)13-5-3-2-4-6-13/h9H,1-7,12H2,(H,15,16)/t9-/m0/s1
InChIKeyCHGAWTVULXOGQF-VIFPVBQESA-N
MW226.28 g/mol
LogP0.36
Rot. Bonds4

About (2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid

(2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid (PubChem CID 171356377) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid
PubChem CID171356377
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid
SMILESC=C(C[C@H](N)C(=O)O)C(=O)N1CCCCC1
InChIInChI=1S/C11H18N2O3/c1-8(7-9(12)11(15)16)10(14)13-5-3-2-4-6-13/h9H,1-7,12H2,(H,15,16)/t9-/m0/s1
InChIKeyCHGAWTVULXOGQF-VIFPVBQESA-N
XLogP0.36
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-(cyclopropylcarbamoyl)pent-4-enoic acid
CID 155579016
2-(l-gamma-Glutamyl-l-alpha-aminobutyrylamino)ethylacrylamide
CID 138404228
(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid
CID 22876886
(2R)-2-amino-5-[(6-amino-4-methylideneheptan-2-yl)amino]-5-oxopentanoic acid
CID 88652599
4-[4-(Dimethylamino)butylcarbamoyl]pent-4-enoic acid
CID 122613128
(2S)-2-amino-5-oxo-5-(4-prop-2-enylpiperazin-1-yl)pentanoic acid
CID 23007926

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid?
The IUPAC name of (2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid (CID 171356377) is (2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid.
What is the SMILES notation for (2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid?
The canonical SMILES for (2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid is C=C(C[C@H](N)C(=O)O)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid?
The InChIKey is CHGAWTVULXOGQF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(7-9(12)11(15)16)10(14)13-5-3-2-4-6-13/h9H,1-7,12H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid?
(2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(piperidine-1-carbonyl)pent-4-enoic acid is sourced from PubChem (CID 171356377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).