methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate

C17H31N3O7 — CID 57103236

IUPACmethyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate
SMILESCOC(=O)C(CCC[C@H](N)C(=O)N[C@@H](C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O7/c1-10(14(22)25-5)19-13(21)11(18)8-7-9-12(15(23)26-6)20-16(24)27-17(2,3)4/h10-12H,7-9,18H2,1-6H3,(H,19,21)(H,20,24)/t10-,11-,12?/m0/s1
InChIKeyWBJWKAQDPZEADB-NDQFZYFBSA-N
MW389.45 g/mol
LogP0.23
Rot. Bonds9

About methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate

methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate (PubChem CID 57103236) has the molecular formula C17H31N3O7 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate
PubChem CID57103236
Molecular FormulaC17H31N3O7
Molecular Weight389.45 g/mol
Exact Mass389.22
IUPAC Namemethyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate
SMILESCOC(=O)C(CCC[C@H](N)C(=O)N[C@@H](C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O7/c1-10(14(22)25-5)19-13(21)11(18)8-7-9-12(15(23)26-6)20-16(24)27-17(2,3)4/h10-12H,7-9,18H2,1-6H3,(H,19,21)(H,20,24)/t10-,11-,12?/m0/s1
InChIKeyWBJWKAQDPZEADB-NDQFZYFBSA-N
XLogP0.23
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate?
The IUPAC name of methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate (CID 57103236) is methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate.
What is the SMILES notation for methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate?
The canonical SMILES for methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate is COC(=O)C(CCC[C@H](N)C(=O)N[C@@H](C)C(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate?
The InChIKey is WBJWKAQDPZEADB-NDQFZYFBSA-N. The full InChI is InChI=1S/C17H31N3O7/c1-10(14(22)25-5)19-13(21)11(18)8-7-9-12(15(23)26-6)20-16(24)27-17(2,3)4/h10-12H,7-9,18H2,1-6H3,(H,19,21)(H,20,24)/t10-,11-,12?/m0/s1.
What are the key properties of methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate?
methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate has a molecular weight of 389.45 g/mol, XLogP of 0.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate is sourced from PubChem (CID 57103236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).