(2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid

C7H13N5O3 — CID 138487049

IUPAC(2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid
SMILES[N-]=[N+]=NCCCNC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C7H13N5O3/c8-5(7(14)15)4-6(13)10-2-1-3-11-12-9/h5H,1-4,8H2,(H,10,13)(H,14,15)/t5-/m0/s1
InChIKeyCVFTWMXTFFERTO-YFKPBYRVSA-N
MW215.21 g/mol
LogP-0.40
Rot. Bonds7

About (2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid

(2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid (PubChem CID 138487049) has the molecular formula C7H13N5O3 and a molecular weight of 215.21 g/mol. Its IUPAC name is (2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid
PubChem CID138487049
Molecular FormulaC7H13N5O3
Molecular Weight215.21 g/mol
Exact Mass215.10
IUPAC Name(2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid
SMILES[N-]=[N+]=NCCCNC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C7H13N5O3/c8-5(7(14)15)4-6(13)10-2-1-3-11-12-9/h5H,1-4,8H2,(H,10,13)(H,14,15)/t5-/m0/s1
InChIKeyCVFTWMXTFFERTO-YFKPBYRVSA-N
XLogP-0.40
TPSA141.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid (CID 138487049) is (2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid is [N-]=[N+]=NCCCNC(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid?
The InChIKey is CVFTWMXTFFERTO-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13N5O3/c8-5(7(14)15)4-6(13)10-2-1-3-11-12-9/h5H,1-4,8H2,(H,10,13)(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid?
(2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid has a molecular weight of 215.21 g/mol, XLogP of -0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 138487049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).