(2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid

C21H36N4O6 — CID 139965517

IUPAC(2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid
SMILESCC(C)OC(=O)N[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O
InChIInChI=1S/C21H36N4O6/c1-14(2)31-21(30)24-17(20(28)29)12-23-19(27)16-4-3-11-25(13-16)18(26)6-5-15-7-9-22-10-8-15/h14-17,22H,3-13H2,1-2H3,(H,23,27)(H,24,30)(H,28,29)/t16-,17+/m1/s1
InChIKeyFHUHLEFRVVXSFD-SJORKVTESA-N
MW440.54 g/mol
LogP0.71
Rot. Bonds9

About (2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid

(2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid (PubChem CID 139965517) has the molecular formula C21H36N4O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is (2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid
PubChem CID139965517
Molecular FormulaC21H36N4O6
Molecular Weight440.54 g/mol
Exact Mass440.26
IUPAC Name(2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid
SMILESCC(C)OC(=O)N[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O
InChIInChI=1S/C21H36N4O6/c1-14(2)31-21(30)24-17(20(28)29)12-23-19(27)16-4-3-11-25(13-16)18(26)6-5-15-7-9-22-10-8-15/h14-17,22H,3-13H2,1-2H3,(H,23,27)(H,24,30)(H,28,29)/t16-,17+/m1/s1
InChIKeyFHUHLEFRVVXSFD-SJORKVTESA-N
XLogP0.71
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate
CID 67534430
2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 70111137
(2R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propanoylamino)propanoic acid
CID 58942672
methyl (2R)-2-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 67778002
(2S)-2-amino-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 58942662
(2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18734728
(3S)-3-(cyclohexanecarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 23533823
(2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid
CID 70111505
2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 70110829
(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110646
3-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 70094312
(3S)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carboxylic acid
CID 81125925

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid (CID 139965517) is (2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid is CC(C)OC(=O)N[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O.
What is the InChIKey of (2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The InChIKey is FHUHLEFRVVXSFD-SJORKVTESA-N. The full InChI is InChI=1S/C21H36N4O6/c1-14(2)31-21(30)24-17(20(28)29)12-23-19(27)16-4-3-11-25(13-16)18(26)6-5-15-7-9-22-10-8-15/h14-17,22H,3-13H2,1-2H3,(H,23,27)(H,24,30)(H,28,29)/t16-,17+/m1/s1.
What are the key properties of (2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid?
(2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid has a molecular weight of 440.54 g/mol, XLogP of 0.71, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid is sourced from PubChem (CID 139965517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).