(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid

C8H14N4O4 — CID 173147392

IUPAC(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)C=O)C(=O)O
InChIInChI=1S/C8H14N4O4/c9-8(10)11-3-1-2-5(7(15)16)12-6(14)4-13/h4-5H,1-3H2,(H,12,14)(H,15,16)(H4,9,10,11)/t5-/m0/s1
InChIKeyWXQLPTGIYOTGOT-YFKPBYRVSA-N
MW230.22 g/mol
LogP-2.19
Rot. Bonds7

About (2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid (PubChem CID 173147392) has the molecular formula C8H14N4O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
PubChem CID173147392
Molecular FormulaC8H14N4O4
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)C=O)C(=O)O
InChIInChI=1S/C8H14N4O4/c9-8(10)11-3-1-2-5(7(15)16)12-6(14)4-13/h4-5H,1-3H2,(H,12,14)(H,15,16)(H4,9,10,11)/t5-/m0/s1
InChIKeyWXQLPTGIYOTGOT-YFKPBYRVSA-N
XLogP-2.19
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-2.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
CID 10407104
(2S)-2-[2-[amino(azanyl)methylidene]hydrazinyl]-5-(diaminomethylideneamino)pentanoic acid
CID 54407523
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10009347
5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
CID 123566302
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87601038
(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175772240
2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18220907
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173073203

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid (CID 173147392) is (2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)C=O)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid?
The InChIKey is WXQLPTGIYOTGOT-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H14N4O4/c9-8(10)11-3-1-2-5(7(15)16)12-6(14)4-13/h4-5H,1-3H2,(H,12,14)(H,15,16)(H4,9,10,11)/t5-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid has a molecular weight of 230.22 g/mol, XLogP of -2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid is sourced from PubChem (CID 173147392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).