(2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C11H20N4O4S — CID 135189846

IUPAC(2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC/C=N\NC(N)=S)C(=O)O
InChIInChI=1S/C11H20N4O4S/c1-11(2,3)19-10(18)14-7(8(16)17)5-4-6-13-15-9(12)20/h6-7H,4-5H2,1-3H3,(H,14,18)(H,16,17)(H3,12,15,20)/b13-6-/t7-/m0/s1
InChIKeyMVNDFVUVGHGFBK-FYZKPRDOSA-N
MW304.37 g/mol
LogP0.56
Rot. Bonds6

About (2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 135189846) has the molecular formula C11H20N4O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is (2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID135189846
Molecular FormulaC11H20N4O4S
Molecular Weight304.37 g/mol
Exact Mass304.12
IUPAC Name(2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC/C=N\NC(N)=S)C(=O)O
InChIInChI=1S/C11H20N4O4S/c1-11(2,3)19-10(18)14-7(8(16)17)5-4-6-13-15-9(12)20/h6-7H,4-5H2,1-3H3,(H,14,18)(H,16,17)(H3,12,15,20)/b13-6-/t7-/m0/s1
InChIKeyMVNDFVUVGHGFBK-FYZKPRDOSA-N
XLogP0.56
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 18423821
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid
CID 123357313
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid
CID 12919688
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
(2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137290050
(2S)-4-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 154779889
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934

Frequently Asked Questions

What is the IUPAC name of (2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 135189846) is (2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)N[C@@H](CC/C=N\NC(N)=S)C(=O)O.
What is the InChIKey of (2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is MVNDFVUVGHGFBK-FYZKPRDOSA-N. The full InChI is InChI=1S/C11H20N4O4S/c1-11(2,3)19-10(18)14-7(8(16)17)5-4-6-13-15-9(12)20/h6-7H,4-5H2,1-3H3,(H,14,18)(H,16,17)(H3,12,15,20)/b13-6-/t7-/m0/s1.
What are the key properties of (2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 304.37 g/mol, XLogP of 0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z)-5-(carbamothioylhydrazinylidene)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 135189846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).