tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate

C23H41ClN2O5 — CID 56652534

IUPACtert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate
SMILESC=C(C(C)Cl)[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H41ClN2O5/c1-13(2)12-17(20(28)30-22(6,7)8)25-19(27)18(15(4)14(3)16(5)24)26-21(29)31-23(9,10)11/h13,15-18H,3,12H2,1-2,4-11H3,(H,25,27)(H,26,29)/t15-,16?,17-,18-/m0/s1
InChIKeyIYIIAYXHHHQDPL-CLTRGCNDSA-N
MW461.04 g/mol
LogP4.57
Rot. Bonds9

About tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate

tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate (PubChem CID 56652534) has the molecular formula C23H41ClN2O5 and a molecular weight of 461.04 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate
PubChem CID56652534
Molecular FormulaC23H41ClN2O5
Molecular Weight461.04 g/mol
Exact Mass460.27
IUPAC Nametert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate
SMILESC=C(C(C)Cl)[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H41ClN2O5/c1-13(2)12-17(20(28)30-22(6,7)8)25-19(27)18(15(4)14(3)16(5)24)26-21(29)31-23(9,10)11/h13,15-18H,3,12H2,1-2,4-11H3,(H,25,27)(H,26,29)/t15-,16?,17-,18-/m0/s1
InChIKeyIYIIAYXHHHQDPL-CLTRGCNDSA-N
XLogP4.57
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.04
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(2R,3R)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate
CID 56652532
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 102110832
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 54093703
methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate
CID 10527135
methyl (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoate
CID 10096359
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 95858514
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate (CID 56652534) is tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate is C=C(C(C)Cl)[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate?
The InChIKey is IYIIAYXHHHQDPL-CLTRGCNDSA-N. The full InChI is InChI=1S/C23H41ClN2O5/c1-13(2)12-17(20(28)30-22(6,7)8)25-19(27)18(15(4)14(3)16(5)24)26-21(29)31-23(9,10)11/h13,15-18H,3,12H2,1-2,4-11H3,(H,25,27)(H,26,29)/t15-,16?,17-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate?
tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate has a molecular weight of 461.04 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 56652534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).