ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate

C102H180N12O30 — CID 139190717

IUPACethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/6C17H30N2O5/c6*1-8-23-14(20)10-9-13(11(2)3)19-15(21)12(4)18-16(22)24-17(5,6)7/h6*9-13H,8H2,1-7H3,(H,18,22)(H,19,21)/b6*10-9+/t6*12-,13+/m000000/s1
InChIKeyUPTAIGMLCCUQFT-RLUWCPIVSA-N
MW2054.62 g/mol
LogP12.96
Rot. Bonds42

About ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate

ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate (PubChem CID 139190717) has the molecular formula C102H180N12O30 and a molecular weight of 2054.62 g/mol. Its IUPAC name is ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
PubChem CID139190717
Molecular FormulaC102H180N12O30
Molecular Weight2054.62 g/mol
Exact Mass2053.29
IUPAC Nameethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/6C17H30N2O5/c6*1-8-23-14(20)10-9-13(11(2)3)19-15(21)12(4)18-16(22)24-17(5,6)7/h6*9-13H,8H2,1-7H3,(H,18,22)(H,19,21)/b6*10-9+/t6*12-,13+/m000000/s1
InChIKeyUPTAIGMLCCUQFT-RLUWCPIVSA-N
XLogP12.96
TPSA562.38 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds42
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002054.62
LogP ≤ 512.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate with MolForge

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Related Compounds

ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 51050043
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
ethyl (E,4R,5S)-5-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 134934411
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate
CID 102420135
tert-butyl N-[(E)-2-methylhex-4-en-3-yl]carbamate
CID 15936517
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate
CID 541663
7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid
CID 123357313

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate?
The IUPAC name of ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate (CID 139190717) is ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate?
The canonical SMILES for ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate is CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate?
The InChIKey is UPTAIGMLCCUQFT-RLUWCPIVSA-N. The full InChI is InChI=1S/6C17H30N2O5/c6*1-8-23-14(20)10-9-13(11(2)3)19-15(21)12(4)18-16(22)24-17(5,6)7/h6*9-13H,8H2,1-7H3,(H,18,22)(H,19,21)/b6*10-9+/t6*12-,13+/m000000/s1.
What are the key properties of ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate?
ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate has a molecular weight of 2054.62 g/mol, XLogP of 12.96, 42 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate is sourced from PubChem (CID 139190717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).