methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate

C21H35N3O7 — CID 90165264

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](COCC=C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C21H35N3O7/c1-8-10-11-15(19(27)29-7)23-17(25)14(3)22-18(26)16(13-30-12-9-2)24-20(28)31-21(4,5)6/h8-9,14-16H,1-2,10-13H2,3-7H3,(H,22,26)(H,23,25)(H,24,28)/t14-,15-,16-/m0/s1
InChIKeyZTUDSDIZDFKGSM-JYJNAYRXSA-N
MW441.53 g/mol
LogP1.21
Rot. Bonds13

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate (PubChem CID 90165264) has the molecular formula C21H35N3O7 and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate
PubChem CID90165264
Molecular FormulaC21H35N3O7
Molecular Weight441.53 g/mol
Exact Mass441.25
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](COCC=C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C21H35N3O7/c1-8-10-11-15(19(27)29-7)23-17(25)14(3)22-18(26)16(13-30-12-9-2)24-20(28)31-21(4,5)6/h8-9,14-16H,1-2,10-13H2,3-7H3,(H,22,26)(H,23,25)(H,24,28)/t14-,15-,16-/m0/s1
InChIKeyZTUDSDIZDFKGSM-JYJNAYRXSA-N
XLogP1.21
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate (CID 90165264) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate is C=CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](COCC=C)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate?
The InChIKey is ZTUDSDIZDFKGSM-JYJNAYRXSA-N. The full InChI is InChI=1S/C21H35N3O7/c1-8-10-11-15(19(27)29-7)23-17(25)14(3)22-18(26)16(13-30-12-9-2)24-20(28)31-21(4,5)6/h8-9,14-16H,1-2,10-13H2,3-7H3,(H,22,26)(H,23,25)(H,24,28)/t14-,15-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate has a molecular weight of 441.53 g/mol, XLogP of 1.21, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]hex-5-enoate is sourced from PubChem (CID 90165264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).