(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate

C12H23N3O4 — CID 7016118

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)[O-]
InChIInChI=1S/C12H23N3O4/c1-6(2)5-9(15-10(16)7(3)13)11(17)14-8(4)12(18)19/h6-9H,5,13H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t7-,8-,9-/m0/s1
InChIKeyHCZXHQADHZIEJD-CIUDSAMLSA-N
MW273.33 g/mol
LogP-2.60
Rot. Bonds7

About (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate

(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate (PubChem CID 7016118) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate
PubChem CID7016118
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)[O-]
InChIInChI=1S/C12H23N3O4/c1-6(2)5-9(15-10(16)7(3)13)11(17)14-8(4)12(18)19/h6-9H,5,13H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t7-,8-,9-/m0/s1
InChIKeyHCZXHQADHZIEJD-CIUDSAMLSA-N
XLogP-2.60
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate (CID 7016118) is (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate is CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The InChIKey is HCZXHQADHZIEJD-CIUDSAMLSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-6(2)5-9(15-10(16)7(3)13)11(17)14-8(4)12(18)19/h6-9H,5,13H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate?
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate has a molecular weight of 273.33 g/mol, XLogP of -2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 7016118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).