tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate

C20H35N3O6 — CID 135029416

IUPACtert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate
SMILESC=C(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35N3O6/c1-12(2)10-14(17(26)28-19(4,5)6)23-15(24)11-21-16(25)13(3)22-18(27)29-20(7,8)9/h13-14H,1,10-11H2,2-9H3,(H,21,25)(H,22,27)(H,23,24)/t13-,14-/m0/s1
InChIKeyKWZVDQFIRLSBIL-KBPBESRZSA-N
MW413.52 g/mol
LogP1.81
Rot. Bonds8

About tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate

tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate (PubChem CID 135029416) has the molecular formula C20H35N3O6 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate
PubChem CID135029416
Molecular FormulaC20H35N3O6
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Nametert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate
SMILESC=C(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35N3O6/c1-12(2)10-14(17(26)28-19(4,5)6)23-15(24)11-21-16(25)13(3)22-18(27)29-20(7,8)9/h13-14H,1,10-11H2,2-9H3,(H,21,25)(H,22,27)(H,23,24)/t13-,14-/m0/s1
InChIKeyKWZVDQFIRLSBIL-KBPBESRZSA-N
XLogP1.81
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate
CID 75381012
Boc-Val-Leu-D-Gly(allyl)-OMe
CID 10527135
[(2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]-3-oxopropyl] pent-4-enoate
CID 141873294
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668750
tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668956
tert-Butyl 2-((tert-butoxycarbonyl)amino)hex-5-enoate
CID 10708275
methyl (2S,5E,9S)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-2,3,4,7,8,9-hexahydro-1H-azecine-2-carboxylate
CID 11450214
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 154721796
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate
CID 162404525
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668954
tert-butyl (2R)-2-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668957
Tfa-Leu-D-Leu(4,5-dehydro)-OtBu
CID 101431905

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate (CID 135029416) is tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate is C=C(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate?
The InChIKey is KWZVDQFIRLSBIL-KBPBESRZSA-N. The full InChI is InChI=1S/C20H35N3O6/c1-12(2)10-14(17(26)28-19(4,5)6)23-15(24)11-21-16(25)13(3)22-18(27)29-20(7,8)9/h13-14H,1,10-11H2,2-9H3,(H,21,25)(H,22,27)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate?
tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate has a molecular weight of 413.52 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate is sourced from PubChem (CID 135029416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).