methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate

C11H21N3O4 — CID 127044382

IUPACmethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CN)C(C)C
InChIInChI=1S/C11H21N3O4/c1-6(2)9(11(17)18-4)14-10(16)7(3)13-8(15)5-12/h6-7,9H,5,12H2,1-4H3,(H,13,15)(H,14,16)/t7-,9-/m0/s1
InChIKeyQSVHHRURRYWSQZ-CBAPKCEASA-N
MW259.31 g/mol
LogP-1.24
Rot. Bonds6

About methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate (PubChem CID 127044382) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate
PubChem CID127044382
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CN)C(C)C
InChIInChI=1S/C11H21N3O4/c1-6(2)9(11(17)18-4)14-10(16)7(3)13-8(15)5-12/h6-7,9H,5,12H2,1-4H3,(H,13,15)(H,14,16)/t7-,9-/m0/s1
InChIKeyQSVHHRURRYWSQZ-CBAPKCEASA-N
XLogP-1.24
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate (CID 127044382) is methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CN)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate?
The InChIKey is QSVHHRURRYWSQZ-CBAPKCEASA-N. The full InChI is InChI=1S/C11H21N3O4/c1-6(2)9(11(17)18-4)14-10(16)7(3)13-8(15)5-12/h6-7,9H,5,12H2,1-4H3,(H,13,15)(H,14,16)/t7-,9-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate has a molecular weight of 259.31 g/mol, XLogP of -1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 127044382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).