methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate

C13H14N4O5S — CID 44546117

IUPACmethyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](CSN=O)Nc1nc2ccccc2o1
InChIInChI=1S/C13H14N4O5S/c1-21-11(18)6-14-12(19)9(7-23-17-20)16-13-15-8-4-2-3-5-10(8)22-13/h2-5,9H,6-7H2,1H3,(H,14,19)(H,15,16)/t9-/m1/s1
InChIKeyDTCYBDJDGMJLTL-SECBINFHSA-N
MW338.35 g/mol
LogP1.31
Rot. Bonds8

About methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate

methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate (PubChem CID 44546117) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate
PubChem CID44546117
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Namemethyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](CSN=O)Nc1nc2ccccc2o1
InChIInChI=1S/C13H14N4O5S/c1-21-11(18)6-14-12(19)9(7-23-17-20)16-13-15-8-4-2-3-5-10(8)22-13/h2-5,9H,6-7H2,1H3,(H,14,19)(H,15,16)/t9-/m1/s1
InChIKeyDTCYBDJDGMJLTL-SECBINFHSA-N
XLogP1.31
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate (CID 44546117) is methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate is COC(=O)CNC(=O)[C@@H](CSN=O)Nc1nc2ccccc2o1.
What is the InChIKey of methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate?
The InChIKey is DTCYBDJDGMJLTL-SECBINFHSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-21-11(18)6-14-12(19)9(7-23-17-20)16-13-15-8-4-2-3-5-10(8)22-13/h2-5,9H,6-7H2,1H3,(H,14,19)(H,15,16)/t9-/m1/s1.
What are the key properties of methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate?
methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate has a molecular weight of 338.35 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 44546117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).