(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid

C16H23N5O8 — CID 131731050

IUPAC(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid
SMILESNCCCC[C@H](NC(=O)CN)C(=O)O.O=C(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H17N3O3.C8H6N2O5/c9-4-2-1-3-6(8(13)14)11-7(12)5-10;11-7(8(12)13)9-5-1-3-6(4-2-5)10(14)15/h6H,1-5,9-10H2,(H,11,12)(H,13,14);1-4H,(H,9,11)(H,12,13)/t6-;/m0./s1
InChIKeyRZHAVDPXTQIEOV-RGMNGODLSA-N
MW413.39 g/mol
LogP-0.74
Rot. Bonds9

About (2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid

(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid (PubChem CID 131731050) has the molecular formula C16H23N5O8 and a molecular weight of 413.39 g/mol. Its IUPAC name is (2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid
PubChem CID131731050
Molecular FormulaC16H23N5O8
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Name(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid
SMILESNCCCC[C@H](NC(=O)CN)C(=O)O.O=C(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H17N3O3.C8H6N2O5/c9-4-2-1-3-6(8(13)14)11-7(12)5-10;11-7(8(12)13)9-5-1-3-6(4-2-5)10(14)15/h6H,1-5,9-10H2,(H,11,12)(H,13,14);1-4H,(H,9,11)(H,12,13)/t6-;/m0./s1
InChIKeyRZHAVDPXTQIEOV-RGMNGODLSA-N
XLogP-0.74
TPSA227.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 5-0.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid?
The IUPAC name of (2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid (CID 131731050) is (2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid.
What is the SMILES notation for (2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid?
The canonical SMILES for (2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid is NCCCC[C@H](NC(=O)CN)C(=O)O.O=C(O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid?
The InChIKey is RZHAVDPXTQIEOV-RGMNGODLSA-N. The full InChI is InChI=1S/C8H17N3O3.C8H6N2O5/c9-4-2-1-3-6(8(13)14)11-7(12)5-10;11-7(8(12)13)9-5-1-3-6(4-2-5)10(14)15/h6H,1-5,9-10H2,(H,11,12)(H,13,14);1-4H,(H,9,11)(H,12,13)/t6-;/m0./s1.
What are the key properties of (2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid?
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid has a molecular weight of 413.39 g/mol, XLogP of -0.74, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid is sourced from PubChem (CID 131731050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).