2-(3-nitropropanoylamino)acetic acid

C5H8N2O5 — CID 100916217

IUPAC2-(3-nitropropanoylamino)acetic acid
SMILESO=C(O)CNC(=O)CC[N+](=O)[O-]
InChIInChI=1S/C5H8N2O5/c8-4(1-2-7(11)12)6-3-5(9)10/h1-3H2,(H,6,8)(H,9,10)
InChIKeyMPPNTXMXXRXCGY-UHFFFAOYSA-N
MW176.13 g/mol
LogP-1.15
Rot. Bonds5

About 2-(3-nitropropanoylamino)acetic acid

2-(3-nitropropanoylamino)acetic acid (PubChem CID 100916217) has the molecular formula C5H8N2O5 and a molecular weight of 176.13 g/mol. Its IUPAC name is 2-(3-nitropropanoylamino)acetic acid.

Molecular Properties

Compound Name2-(3-nitropropanoylamino)acetic acid
PubChem CID100916217
Molecular FormulaC5H8N2O5
Molecular Weight176.13 g/mol
Exact Mass176.04
IUPAC Name2-(3-nitropropanoylamino)acetic acid
SMILESO=C(O)CNC(=O)CC[N+](=O)[O-]
InChIInChI=1S/C5H8N2O5/c8-4(1-2-7(11)12)6-3-5(9)10/h1-3H2,(H,6,8)(H,9,10)
InChIKeyMPPNTXMXXRXCGY-UHFFFAOYSA-N
XLogP-1.15
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[7-(carboxymethylamino)-7-oxoheptanoyl]amino]acetic acid
CID 15168777
2-[[2-(hydroxyamino)acetyl]amino]acetic acid
CID 118448410
14-nitrotetradecanoic acid
CID 21425099
2-(7-aminoheptanoylamino)acetic acid
CID 18934956
2-[[12-(methylamino)-12-oxododecanoyl]amino]acetic acid
CID 163272447
2-(6-bromohexanoylamino)acetic acid
CID 18934957
1,5-dinitropentan-3-one
CID 150801945
[3-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-oxopropyl]azanium
CID 23278184
2-(5,6-dinitrooxyhexanoylamino)acetic acid
CID 145162002
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
potassium;hydride;2-(octadecanoylamino)acetic acid
CID 174739574
sodium;2-(hexadecanoylamino)acetic acid;hydride
CID 173207705

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitropropanoylamino)acetic acid?
The IUPAC name of 2-(3-nitropropanoylamino)acetic acid (CID 100916217) is 2-(3-nitropropanoylamino)acetic acid.
What is the SMILES notation for 2-(3-nitropropanoylamino)acetic acid?
The canonical SMILES for 2-(3-nitropropanoylamino)acetic acid is O=C(O)CNC(=O)CC[N+](=O)[O-].
What is the InChIKey of 2-(3-nitropropanoylamino)acetic acid?
The InChIKey is MPPNTXMXXRXCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O5/c8-4(1-2-7(11)12)6-3-5(9)10/h1-3H2,(H,6,8)(H,9,10).
What are the key properties of 2-(3-nitropropanoylamino)acetic acid?
2-(3-nitropropanoylamino)acetic acid has a molecular weight of 176.13 g/mol, XLogP of -1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitropropanoylamino)acetic acid is sourced from PubChem (CID 100916217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).