propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate

C14H23N3O6S — CID 170532540

IUPACpropan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CS(=O)(=O)C(C)C
InChIInChI=1S/C14H23N3O6S/c1-9(2)23-14(20)12(6-5-11(18)7-16-15)17-13(19)8-24(21,22)10(3)4/h7,9-10,12H,5-6,8H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyVRCNYMQBGULNHO-LBPRGKRZSA-N
MW361.42 g/mol
LogP-0.10
Rot. Bonds10

About propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate

propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate (PubChem CID 170532540) has the molecular formula C14H23N3O6S and a molecular weight of 361.42 g/mol. Its IUPAC name is propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate
PubChem CID170532540
Molecular FormulaC14H23N3O6S
Molecular Weight361.42 g/mol
Exact Mass361.13
IUPAC Namepropan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CS(=O)(=O)C(C)C
InChIInChI=1S/C14H23N3O6S/c1-9(2)23-14(20)12(6-5-11(18)7-16-15)17-13(19)8-24(21,22)10(3)4/h7,9-10,12H,5-6,8H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyVRCNYMQBGULNHO-LBPRGKRZSA-N
XLogP-0.10
TPSA143.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate
CID 171550238
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]hexanoate
CID 170532568
propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate
CID 170443966
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443687
propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
propan-2-yl (2S)-6-diazo-2-[(3-methoxy-2-oxopropanoyl)amino]-5-oxohexanoate
CID 170443629
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443686
propan-2-yl (2S)-6-diazo-2-[[(2S,3R)-2-methoxy-3-methylpentanoyl]amino]-5-oxohexanoate
CID 170532363
propan-2-yl (2S)-2-[(2-cyano-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443676
propan-2-yl (2S)-2-[[(2S)-2-cyano-2-methoxyacetyl]amino]-6-diazo-5-oxohexanoate
CID 175969029
propan-2-yl (2S)-2-[(2-cyano-2-methoxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443677

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate?
The IUPAC name of propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate (CID 170532540) is propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate?
The canonical SMILES for propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CS(=O)(=O)C(C)C.
What is the InChIKey of propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate?
The InChIKey is VRCNYMQBGULNHO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O6S/c1-9(2)23-14(20)12(6-5-11(18)7-16-15)17-13(19)8-24(21,22)10(3)4/h7,9-10,12H,5-6,8H2,1-4H3,(H,17,19)/t12-/m0/s1.
What are the key properties of propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate?
propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate has a molecular weight of 361.42 g/mol, XLogP of -0.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate is sourced from PubChem (CID 170532540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).