(2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid

C24H40N4O7 — CID 12991326

IUPAC(2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)O
InChIInChI=1S/C24H40N4O7/c1-16(29)26-19(22(32)33)14-25-21(31)18-6-5-11-28(15-18)20(30)8-7-17-9-12-27(13-10-17)23(34)35-24(2,3)4/h17-19H,5-15H2,1-4H3,(H,25,31)(H,26,29)(H,32,33)/t18-,19+/m1/s1
InChIKeyLXJOZYKFQPXHMT-MOPGFXCFSA-N
MW496.61 g/mol
LogP1.36
Rot. Bonds8

About (2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid

(2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 12991326) has the molecular formula C24H40N4O7 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID12991326
Molecular FormulaC24H40N4O7
Molecular Weight496.61 g/mol
Exact Mass496.29
IUPAC Name(2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)O
InChIInChI=1S/C24H40N4O7/c1-16(29)26-19(22(32)33)14-25-21(31)18-6-5-11-28(15-18)20(30)8-7-17-9-12-27(13-10-17)23(34)35-24(2,3)4/h17-19H,5-15H2,1-4H3,(H,25,31)(H,26,29)(H,32,33)/t18-,19+/m1/s1
InChIKeyLXJOZYKFQPXHMT-MOPGFXCFSA-N
XLogP1.36
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-{[1-((R)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 9980010
3-{[1-((R)-2-Acetylamino-6-amino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 9999236
3-{[1-((S)-2-Acetylamino-6-amino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10317079
3-{[1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 11743323
(S)-2-{[1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-succinic acid 1-methyl ester
CID 11755157
3-{[(R)-1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44287569
3-{[(S)-1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44287570
(2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 54669818
4-{[1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-butyric acid
CID 10456038
2-{[1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-succinic acid 1-methyl ester
CID 44316184
3-[[1-(2-Acetamido-6-aminohexanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 9976431
4-{[1-((R)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-butyric acid
CID 9980810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 12991326) is (2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid is CC(=O)N[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is LXJOZYKFQPXHMT-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H40N4O7/c1-16(29)26-19(22(32)33)14-25-21(31)18-6-5-11-28(15-18)20(30)8-7-17-9-12-27(13-10-17)23(34)35-24(2,3)4/h17-19H,5-15H2,1-4H3,(H,25,31)(H,26,29)(H,32,33)/t18-,19+/m1/s1.
What are the key properties of (2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
(2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 496.61 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 12991326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).