[(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate

C11H22N4O5 — CID 101142483

IUPAC[(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OC[C@H](O)CO
InChIInChI=1S/C11H22N4O5/c1-7(17)15-9(3-2-4-14-11(12)13)10(19)20-6-8(18)5-16/h8-9,16,18H,2-6H2,1H3,(H,15,17)(H4,12,13,14)/t8-,9+/m1/s1
InChIKeyBIURJYLZIROWRY-BDAKNGLRSA-N
MW290.32 g/mol
LogP-2.56
Rot. Bonds9

About [(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate

[(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate (PubChem CID 101142483) has the molecular formula C11H22N4O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate
PubChem CID101142483
Molecular FormulaC11H22N4O5
Molecular Weight290.32 g/mol
Exact Mass290.16
IUPAC Name[(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OC[C@H](O)CO
InChIInChI=1S/C11H22N4O5/c1-7(17)15-9(3-2-4-14-11(12)13)10(19)20-6-8(18)5-16/h8-9,16,18H,2-6H2,1H3,(H,15,17)(H4,12,13,14)/t8-,9+/m1/s1
InChIKeyBIURJYLZIROWRY-BDAKNGLRSA-N
XLogP-2.56
TPSA160.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-2.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11811104
[(2S)-2,3-dihydroxypropyl] (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 101142488
(4S)-4-acetamido-5-(2,3-dihydroxypropoxy)-5-oxopentanoic acid
CID 11129133
(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175772240
[3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 90850101
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 155357209
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(diaminomethylideneamino)-N-(2-oxopropyl)hexanamide
CID 154935462
2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide
CID 134188384
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate
CID 126723432
2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
CID 58855683

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate (CID 101142483) is [(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)OC[C@H](O)CO.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate?
The InChIKey is BIURJYLZIROWRY-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H22N4O5/c1-7(17)15-9(3-2-4-14-11(12)13)10(19)20-6-8(18)5-16/h8-9,16,18H,2-6H2,1H3,(H,15,17)(H4,12,13,14)/t8-,9+/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate?
[(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate has a molecular weight of 290.32 g/mol, XLogP of -2.56, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 101142483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).