2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C14H28N4O6 — CID 11811104

IUPAC2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC(O)CO
InChIInChI=1S/C14H28N4O6/c1-14(2,3)24-13(22)18-10(5-4-6-17-12(15)16)11(21)23-8-9(20)7-19/h9-10,19-20H,4-8H2,1-3H3,(H,18,22)(H4,15,16,17)/t9?,10-/m0/s1
InChIKeyJSCUJCZWQJEFNY-AXDSSHIGSA-N
MW348.40 g/mol
LogP-1.17
Rot. Bonds9

About 2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 11811104) has the molecular formula C14H28N4O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID11811104
Molecular FormulaC14H28N4O6
Molecular Weight348.40 g/mol
Exact Mass348.20
IUPAC Name2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC(O)CO
InChIInChI=1S/C14H28N4O6/c1-14(2,3)24-13(22)18-10(5-4-6-17-12(15)16)11(21)23-8-9(20)7-19/h9-10,19-20H,4-8H2,1-3H3,(H,18,22)(H4,15,16,17)/t9?,10-/m0/s1
InChIKeyJSCUJCZWQJEFNY-AXDSSHIGSA-N
XLogP-1.17
TPSA169.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2,3-dihydroxypropyl] (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 101142488
[(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate
CID 101142483
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888
5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3833495
tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134235361
(4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 130322776
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
CID 91023061
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of 2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 11811104) is 2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for 2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for 2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is JSCUJCZWQJEFNY-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H28N4O6/c1-14(2,3)24-13(22)18-10(5-4-6-17-12(15)16)11(21)23-8-9(20)7-19/h9-10,19-20H,4-8H2,1-3H3,(H,18,22)(H4,15,16,17)/t9?,10-/m0/s1.
What are the key properties of 2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 348.40 g/mol, XLogP of -1.17, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 11811104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).