(2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid

C10H20N2O4 — CID 11687285

IUPAC(2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid
SMILESCOC(=O)N(CCCN)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H20N2O4/c1-7(2)8(9(13)14)12(6-4-5-11)10(15)16-3/h7-8H,4-6,11H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyZRKBXFGAWICSHJ-QMMMGPOBSA-N
MW232.28 g/mol
LogP0.51
Rot. Bonds6

About (2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid

(2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid (PubChem CID 11687285) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid
PubChem CID11687285
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name(2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid
SMILESCOC(=O)N(CCCN)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H20N2O4/c1-7(2)8(9(13)14)12(6-4-5-11)10(15)16-3/h7-8H,4-6,11H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyZRKBXFGAWICSHJ-QMMMGPOBSA-N
XLogP0.51
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid (CID 11687285) is (2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid is COC(=O)N(CCCN)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid?
The InChIKey is ZRKBXFGAWICSHJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-7(2)8(9(13)14)12(6-4-5-11)10(15)16-3/h7-8H,4-6,11H2,1-3H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid has a molecular weight of 232.28 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-aminopropyl(methoxycarbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 11687285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).