(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid

C21H30N4O5 — CID 70096172

IUPAC(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCc1cc(C[C@H](NC(=O)[C@@H]2CCCN(C(=O)CCC3=CCNCC3)C2)C(=O)O)on1
InChIInChI=1S/C21H30N4O5/c1-14-11-17(30-24-14)12-18(21(28)29)23-20(27)16-3-2-10-25(13-16)19(26)5-4-15-6-8-22-9-7-15/h6,11,16,18,22H,2-5,7-10,12-13H2,1H3,(H,23,27)(H,28,29)/t16-,18+/m1/s1
InChIKeyLPXAUVRWMAGZFN-AEFFLSMTSA-N
MW418.49 g/mol
LogP1.03
Rot. Bonds8

About (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid

(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 70096172) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID70096172
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCc1cc(C[C@H](NC(=O)[C@@H]2CCCN(C(=O)CCC3=CCNCC3)C2)C(=O)O)on1
InChIInChI=1S/C21H30N4O5/c1-14-11-17(30-24-14)12-18(21(28)29)23-20(27)16-3-2-10-25(13-16)19(26)5-4-15-6-8-22-9-7-15/h6,11,16,18,22H,2-5,7-10,12-13H2,1H3,(H,23,27)(H,28,29)/t16-,18+/m1/s1
InChIKeyLPXAUVRWMAGZFN-AEFFLSMTSA-N
XLogP1.03
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70094633
tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70094440
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165985
(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid
CID 120614310
(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid
CID 97337442
(2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid
CID 70111505
(2R)-2-[(1-butanoylpiperidine-3-carbonyl)amino]-4-methylpentanoic acid
CID 119363635
1-methyl-N-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperidine-3-carboxamide
CID 90537576
(2R)-4-methyl-2-[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119363661
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125149297
N-propan-2-yl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxamide
CID 91953826
2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 70111137

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 70096172) is (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid is Cc1cc(C[C@H](NC(=O)[C@@H]2CCCN(C(=O)CCC3=CCNCC3)C2)C(=O)O)on1.
What is the InChIKey of (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is LPXAUVRWMAGZFN-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-14-11-17(30-24-14)12-18(21(28)29)23-20(27)16-3-2-10-25(13-16)19(26)5-4-15-6-8-22-9-7-15/h6,11,16,18,22H,2-5,7-10,12-13H2,1H3,(H,23,27)(H,28,29)/t16-,18+/m1/s1.
What are the key properties of (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 418.49 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70096172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).