methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate

C21H35N3O7 — CID 46226887

IUPACmethyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate
SMILESC#CCOC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C21H35N3O7/c1-8-13-30-19(27)22-12-10-9-11-15(23-20(28)31-21(4,5)6)17(25)24-16(14(2)3)18(26)29-7/h1,14-16H,9-13H2,2-7H3,(H,22,27)(H,23,28)(H,24,25)/t15-,16-/m0/s1
InChIKeyNNKGDQHKDIKUNV-HOTGVXAUSA-N
MW441.53 g/mol
LogP1.72
Rot. Bonds11

About methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate (PubChem CID 46226887) has the molecular formula C21H35N3O7 and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate
PubChem CID46226887
Molecular FormulaC21H35N3O7
Molecular Weight441.53 g/mol
Exact Mass441.25
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate
SMILESC#CCOC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C21H35N3O7/c1-8-13-30-19(27)22-12-10-9-11-15(23-20(28)31-21(4,5)6)17(25)24-16(14(2)3)18(26)29-7/h1,14-16H,9-13H2,2-7H3,(H,22,27)(H,23,28)(H,24,25)/t15-,16-/m0/s1
InChIKeyNNKGDQHKDIKUNV-HOTGVXAUSA-N
XLogP1.72
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate (CID 46226887) is methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate is C#CCOC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate?
The InChIKey is NNKGDQHKDIKUNV-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H35N3O7/c1-8-13-30-19(27)22-12-10-9-11-15(23-20(28)31-21(4,5)6)17(25)24-16(14(2)3)18(26)29-7/h1,14-16H,9-13H2,2-7H3,(H,22,27)(H,23,28)(H,24,25)/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate has a molecular weight of 441.53 g/mol, XLogP of 1.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate is sourced from PubChem (CID 46226887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).