prop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate

C20H36N2O5 — CID 131729165

IUPACprop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
SMILESC=CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O5/c1-9-10-26-18(24)16(12-14(4)5)21-17(23)15(11-13(2)3)22-19(25)27-20(6,7)8/h9,13-16H,1,10-12H2,2-8H3,(H,21,23)(H,22,25)/t15-,16+/m1/s1
InChIKeyCCIPHUMADVZQNV-CVEARBPZSA-N
MW384.52 g/mol
LogP3.19
Rot. Bonds10

About prop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate

prop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate (PubChem CID 131729165) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is prop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
PubChem CID131729165
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Nameprop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
SMILESC=CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O5/c1-9-10-26-18(24)16(12-14(4)5)21-17(23)15(11-13(2)3)22-19(25)27-20(6,7)8/h9,13-16H,1,10-12H2,2-8H3,(H,21,23)(H,22,25)/t15-,16+/m1/s1
InChIKeyCCIPHUMADVZQNV-CVEARBPZSA-N
XLogP3.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate?
The IUPAC name of prop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate (CID 131729165) is prop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate.
What is the SMILES notation for prop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate?
The canonical SMILES for prop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate is C=CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate?
The InChIKey is CCIPHUMADVZQNV-CVEARBPZSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-9-10-26-18(24)16(12-14(4)5)21-17(23)15(11-13(2)3)22-19(25)27-20(6,7)8/h9,13-16H,1,10-12H2,2-8H3,(H,21,23)(H,22,25)/t15-,16+/m1/s1.
What are the key properties of prop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate?
prop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate has a molecular weight of 384.52 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 131729165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).