(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C8H17N5O4 — CID 173073203

IUPAC(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(N)C(=O)O)C(=O)O
InChIInChI=1S/C8H17N5O4/c9-5(7(16)17)13-4(6(14)15)2-1-3-12-8(10)11/h4-5,13H,1-3,9H2,(H,14,15)(H,16,17)(H4,10,11,12)/t4-,5?/m0/s1
InChIKeyJDOWTPVTYZTVFR-ROLXFIACSA-N
MW247.25 g/mol
LogP-2.55
Rot. Bonds8

About (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 173073203) has the molecular formula C8H17N5O4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID173073203
Molecular FormulaC8H17N5O4
Molecular Weight247.25 g/mol
Exact Mass247.13
IUPAC Name(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(N)C(=O)O)C(=O)O
InChIInChI=1S/C8H17N5O4/c9-5(7(16)17)13-4(6(14)15)2-1-3-12-8(10)11/h4-5,13H,1-3,9H2,(H,14,15)(H,16,17)(H4,10,11,12)/t4-,5?/m0/s1
InChIKeyJDOWTPVTYZTVFR-ROLXFIACSA-N
XLogP-2.55
TPSA177.05 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.25
LogP ≤ 5-2.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid
CID 173073202
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid
CID 57329063
(2S)-2-[2-[amino(azanyl)methylidene]hydrazinyl]-5-(diaminomethylideneamino)pentanoic acid
CID 54407523
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
5-(diaminomethylideneamino)-2-(fluoromethylamino)pentanoic acid
CID 88629347
(2S)-5-(diaminomethylideneamino)-2-(sulfamoylamino)pentanoic acid
CID 71660635
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
(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
(2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid
CID 70140181
(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
CID 173147392

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 173073203) is (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is JDOWTPVTYZTVFR-ROLXFIACSA-N. The full InChI is InChI=1S/C8H17N5O4/c9-5(7(16)17)13-4(6(14)15)2-1-3-12-8(10)11/h4-5,13H,1-3,9H2,(H,14,15)(H,16,17)(H4,10,11,12)/t4-,5?/m0/s1.
What are the key properties of (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 247.25 g/mol, XLogP of -2.55, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 173073203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).