disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate

C10H18N4Na2O7 — CID 170987998

IUPACdisodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate
SMILESNC(N)=NCCC[C@H](NC(CC(=O)O)C(=O)[O-])C(=O)[O-].O.[Na+].[Na+]
InChIInChI=1S/C10H18N4O6.2Na.H2O/c11-10(12)13-3-1-2-5(8(17)18)14-6(9(19)20)4-7(15)16;;;/h5-6,14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H4,11,12,13);;;1H2/q;2*+1;/p-2/t5-,6?;;;/m0.../s1
InChIKeyGFDMSVXZHILBEW-BXLPKDCTSA-L
MW352.26 g/mol
LogP-11.48
Rot. Bonds10

About disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate

disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate (PubChem CID 170987998) has the molecular formula C10H18N4Na2O7 and a molecular weight of 352.26 g/mol. Its IUPAC name is disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate.

Molecular Properties

Compound Namedisodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate
PubChem CID170987998
Molecular FormulaC10H18N4Na2O7
Molecular Weight352.26 g/mol
Exact Mass352.10
IUPAC Namedisodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate
SMILESNC(N)=NCCC[C@H](NC(CC(=O)O)C(=O)[O-])C(=O)[O-].O.[Na+].[Na+]
InChIInChI=1S/C10H18N4O6.2Na.H2O/c11-10(12)13-3-1-2-5(8(17)18)14-6(9(19)20)4-7(15)16;;;/h5-6,14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H4,11,12,13);;;1H2/q;2*+1;/p-2/t5-,6?;;;/m0.../s1
InChIKeyGFDMSVXZHILBEW-BXLPKDCTSA-L
XLogP-11.48
TPSA225.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 5-11.48
H-Bond Donors ≤ 54
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

sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate
CID 175880055
(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
CID 10407104
2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate
CID 159013007
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
sodium (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 23693954
(3R)-3-amino-6-(diaminomethylideneamino)hexanoic acid
CID 54401739
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173073203
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18219766
2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]butanedioic acid
CID 18218990
4-amino-5-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263712

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate?
The IUPAC name of disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate (CID 170987998) is disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate.
What is the SMILES notation for disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate?
The canonical SMILES for disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate is NC(N)=NCCC[C@H](NC(CC(=O)O)C(=O)[O-])C(=O)[O-].O.[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate?
The InChIKey is GFDMSVXZHILBEW-BXLPKDCTSA-L. The full InChI is InChI=1S/C10H18N4O6.2Na.H2O/c11-10(12)13-3-1-2-5(8(17)18)14-6(9(19)20)4-7(15)16;;;/h5-6,14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H4,11,12,13);;;1H2/q;2*+1;/p-2/t5-,6?;;;/m0.../s1.
What are the key properties of disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate?
disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate has a molecular weight of 352.26 g/mol, XLogP of -11.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate is sourced from PubChem (CID 170987998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).