2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid

C11H21NO4S — CID 59100986

IUPAC2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid
SMILESCSCC[C@H](NC(CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-7(2)6-9(11(15)16)12-8(10(13)14)4-5-17-3/h7-9,12H,4-6H2,1-3H3,(H,13,14)(H,15,16)/t8-,9?/m0/s1
InChIKeyCMQDOLZWATVKSF-IENPIDJESA-N
MW263.36 g/mol
LogP1.28
Rot. Bonds9

About 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid

2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid (PubChem CID 59100986) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid
PubChem CID59100986
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid
SMILESCSCC[C@H](NC(CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-7(2)6-9(11(15)16)12-8(10(13)14)4-5-17-3/h7-9,12H,4-6H2,1-3H3,(H,13,14)(H,15,16)/t8-,9?/m0/s1
InChIKeyCMQDOLZWATVKSF-IENPIDJESA-N
XLogP1.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid (CID 59100986) is 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid is CSCC[C@H](NC(CC(C)C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid?
The InChIKey is CMQDOLZWATVKSF-IENPIDJESA-N. The full InChI is InChI=1S/C11H21NO4S/c1-7(2)6-9(11(15)16)12-8(10(13)14)4-5-17-3/h7-9,12H,4-6H2,1-3H3,(H,13,14)(H,15,16)/t8-,9?/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid?
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid has a molecular weight of 263.36 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 59100986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).