methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate

C11H21N3O4 — CID 57114090

IUPACmethyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C
InChIInChI=1S/C11H21N3O4/c1-6(2)9(11(17)18-3)14-10(16)7(12)4-5-8(13)15/h6-7,9H,4-5,12H2,1-3H3,(H2,13,15)(H,14,16)/t7-,9-/m0/s1
InChIKeyIIZXGANLEPSHKX-CBAPKCEASA-N
MW259.31 g/mol
LogP-1.11
Rot. Bonds7

About methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate (PubChem CID 57114090) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate
PubChem CID57114090
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Namemethyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C
InChIInChI=1S/C11H21N3O4/c1-6(2)9(11(17)18-3)14-10(16)7(12)4-5-8(13)15/h6-7,9H,4-5,12H2,1-3H3,(H2,13,15)(H,14,16)/t7-,9-/m0/s1
InChIKeyIIZXGANLEPSHKX-CBAPKCEASA-N
XLogP-1.11
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-methylbutanoate
CID 107568571
(2S)-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 145455114
methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
CID 43707626
methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate
CID 81083004
2-amino-N-(2-hydroxy-4-oxopentan-3-yl)pentanediamide
CID 91533089
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18220889
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 145455017
2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoic acid
CID 18220578
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18483490
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18479360
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18484413
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18483153

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate (CID 57114090) is methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate?
The InChIKey is IIZXGANLEPSHKX-CBAPKCEASA-N. The full InChI is InChI=1S/C11H21N3O4/c1-6(2)9(11(17)18-3)14-10(16)7(12)4-5-8(13)15/h6-7,9H,4-5,12H2,1-3H3,(H2,13,15)(H,14,16)/t7-,9-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate has a molecular weight of 259.31 g/mol, XLogP of -1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 57114090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).