(2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid

C19H31N3O4 — CID 70111505

IUPAC(2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid
SMILESC=CC[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O
InChIInChI=1S/C19H31N3O4/c1-2-4-16(19(25)26)21-18(24)15-5-3-12-22(13-15)17(23)7-6-14-8-10-20-11-9-14/h2,14-16,20H,1,3-13H2,(H,21,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyVGMVJQOYYFAXFW-CVEARBPZSA-N
MW365.47 g/mol
LogP1.15
Rot. Bonds8

About (2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid

(2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid (PubChem CID 70111505) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid
PubChem CID70111505
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name(2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid
SMILESC=CC[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O
InChIInChI=1S/C19H31N3O4/c1-2-4-16(19(25)26)21-18(24)15-5-3-12-22(13-15)17(23)7-6-14-8-10-20-11-9-14/h2,14-16,20H,1,3-13H2,(H,21,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyVGMVJQOYYFAXFW-CVEARBPZSA-N
XLogP1.15
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 70111137
(3S)-3-(cyclohexanecarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 23533823
2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate
CID 67534430
(2R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propanoylamino)propanoic acid
CID 58942672
(3S)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carboxylic acid
CID 81125925
(2S)-2-amino-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 58942662
(2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 139965517
(2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18734728
3-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 70094312
methyl (2R)-2-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 67778002
2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 70110829
2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid
CID 22466251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid?
The IUPAC name of (2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid (CID 70111505) is (2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid is C=CC[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid?
The InChIKey is VGMVJQOYYFAXFW-CVEARBPZSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-2-4-16(19(25)26)21-18(24)15-5-3-12-22(13-15)17(23)7-6-14-8-10-20-11-9-14/h2,14-16,20H,1,3-13H2,(H,21,24)(H,25,26)/t15-,16+/m1/s1.
What are the key properties of (2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid?
(2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid has a molecular weight of 365.47 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid is sourced from PubChem (CID 70111505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).