(2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid

C21H37N3O6 — CID 7091528

IUPAC(2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O
InChIInChI=1S/C21H37N3O6/c1-12(2)15(23-20(29)30-21(5,6)7)18(26)24-10-8-14(9-11-24)17(25)22-16(13(3)4)19(27)28/h12-16H,8-11H2,1-7H3,(H,22,25)(H,23,29)(H,27,28)/t15-,16-/m0/s1
InChIKeyDDBGUDLYNNOSQR-HOTGVXAUSA-N
MW427.54 g/mol
LogP2.00
Rot. Bonds7

About (2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid (PubChem CID 7091528) has the molecular formula C21H37N3O6 and a molecular weight of 427.54 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid
PubChem CID7091528
Molecular FormulaC21H37N3O6
Molecular Weight427.54 g/mol
Exact Mass427.27
IUPAC Name(2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O
InChIInChI=1S/C21H37N3O6/c1-12(2)15(23-20(29)30-21(5,6)7)18(26)24-10-8-14(9-11-24)17(25)22-16(13(3)4)19(27)28/h12-16H,8-11H2,1-7H3,(H,22,25)(H,23,29)(H,27,28)/t15-,16-/m0/s1
InChIKeyDDBGUDLYNNOSQR-HOTGVXAUSA-N
XLogP2.00
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid (CID 7091528) is (2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid is CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The InChIKey is DDBGUDLYNNOSQR-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H37N3O6/c1-12(2)15(23-20(29)30-21(5,6)7)18(26)24-10-8-14(9-11-24)17(25)22-16(13(3)4)19(27)28/h12-16H,8-11H2,1-7H3,(H,22,25)(H,23,29)(H,27,28)/t15-,16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 427.54 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 7091528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).