(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate

C9H18N2O3 — CID 6992128

IUPAC(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]
InChIInChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
InChIKeyRDIKFPRVLJLMER-BQBZGAKWSA-N
MW202.25 g/mol
LogP-2.10
Rot. Bonds5

About (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate

(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate (PubChem CID 6992128) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate
PubChem CID6992128
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]
InChIInChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
InChIKeyRDIKFPRVLJLMER-BQBZGAKWSA-N
XLogP-2.10
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-2.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate (CID 6992128) is (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is RDIKFPRVLJLMER-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate?
(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 202.25 g/mol, XLogP of -2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 6992128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).