(2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid

C9H17N5O6 — CID 21120411

IUPAC(2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid
SMILESN/C(=N\CCC[C@H](N)C(=O)O)NC(C[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H17N5O6/c10-5(7(15)16)2-1-3-12-9(11)13-6(8(17)18)4-14(19)20/h5-6H,1-4,10H2,(H,15,16)(H,17,18)(H3,11,12,13)/t5-,6?/m0/s1
InChIKeyOHLCJEMYQKDXDX-ZBHICJROSA-N
MW291.26 g/mol
LogP-2.19
Rot. Bonds9

About (2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid

(2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid (PubChem CID 21120411) has the molecular formula C9H17N5O6 and a molecular weight of 291.26 g/mol. Its IUPAC name is (2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid
PubChem CID21120411
Molecular FormulaC9H17N5O6
Molecular Weight291.26 g/mol
Exact Mass291.12
IUPAC Name(2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid
SMILESN/C(=N\CCC[C@H](N)C(=O)O)NC(C[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H17N5O6/c10-5(7(15)16)2-1-3-12-9(11)13-6(8(17)18)4-14(19)20/h5-6H,1-4,10H2,(H,15,16)(H,17,18)(H3,11,12,13)/t5-,6?/m0/s1
InChIKeyOHLCJEMYQKDXDX-ZBHICJROSA-N
XLogP-2.19
TPSA194.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-2.19
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;tris(nitric acid)
CID 86628840
(2R)-2-amino-5-[[amino(ethylamino)methylidene]amino]pentanoic acid
CID 10798159
(2S)-2-amino-5-[[amino-(sulfanylamino)methylidene]amino]pentanoic acid
CID 138712746
2-amino-5-[[amino-(phosphorosoamino)methylidene]amino]pentanoic acid
CID 118548738
(2S)-2-amino-5-[[amino-(2-methylhydrazinyl)methylidene]amino]pentanoic acid
CID 24801722
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
CID 170844430
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);N-phenylnitramide
CID 174604855
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid (CID 21120411) is (2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid is N/C(=N\CCC[C@H](N)C(=O)O)NC(C[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid?
The InChIKey is OHLCJEMYQKDXDX-ZBHICJROSA-N. The full InChI is InChI=1S/C9H17N5O6/c10-5(7(15)16)2-1-3-12-9(11)13-6(8(17)18)4-14(19)20/h5-6H,1-4,10H2,(H,15,16)(H,17,18)(H3,11,12,13)/t5-,6?/m0/s1.
What are the key properties of (2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid?
(2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid has a molecular weight of 291.26 g/mol, XLogP of -2.19, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[amino-[(1-carboxy-2-nitroethyl)amino]methylidene]amino]pentanoic acid is sourced from PubChem (CID 21120411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).