(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid

C24H37N3O5 — CID 156883840

IUPAC(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N(Cc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C24H37N3O5/c1-17(2)15-20(21(28)29)25-22(30)27(16-18-9-7-6-8-10-18)19-11-13-26(14-12-19)23(31)32-24(3,4)5/h6-10,17,19-20H,11-16H2,1-5H3,(H,25,30)(H,28,29)/t20-/m0/s1
InChIKeyCIPFUEKWTISHOP-FQEVSTJZSA-N
MW447.58 g/mol
LogP4.10
Rot. Bonds7

About (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid

(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 156883840) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid
PubChem CID156883840
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Name(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N(Cc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C24H37N3O5/c1-17(2)15-20(21(28)29)25-22(30)27(16-18-9-7-6-8-10-18)19-11-13-26(14-12-19)23(31)32-24(3,4)5/h6-10,17,19-20H,11-16H2,1-5H3,(H,25,30)(H,28,29)/t20-/m0/s1
InChIKeyCIPFUEKWTISHOP-FQEVSTJZSA-N
XLogP4.10
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid (CID 156883840) is (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N(Cc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is CIPFUEKWTISHOP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-17(2)15-20(21(28)29)25-22(30)27(16-18-9-7-6-8-10-18)19-11-13-26(14-12-19)23(31)32-24(3,4)5/h6-10,17,19-20H,11-16H2,1-5H3,(H,25,30)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 447.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 156883840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).