2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid

C13H22N4O7 — CID 18492376

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid
SMILESCC(C)C(NC(=O)CN)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H22N4O7/c1-6(2)11(17-8(18)4-14)12(22)15-5-9(19)16-7(13(23)24)3-10(20)21/h6-7,11H,3-5,14H2,1-2H3,(H,15,22)(H,16,19)(H,17,18)(H,20,21)(H,23,24)
InChIKeyHUENNHLNLKYDBC-UHFFFAOYSA-N
MW346.34 g/mol
LogP-2.75
Rot. Bonds10

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 18492376) has the molecular formula C13H22N4O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID18492376
Molecular FormulaC13H22N4O7
Molecular Weight346.34 g/mol
Exact Mass346.15
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid
SMILESCC(C)C(NC(=O)CN)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H22N4O7/c1-6(2)11(17-8(18)4-14)12(22)15-5-9(19)16-7(13(23)24)3-10(20)21/h6-7,11H,3-5,14H2,1-2H3,(H,15,22)(H,16,19)(H,17,18)(H,20,21)(H,23,24)
InChIKeyHUENNHLNLKYDBC-UHFFFAOYSA-N
XLogP-2.75
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.34
LogP ≤ 5-2.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 145069198
2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
CID 18218381
(2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid
CID 175735291
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18488834
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18240265
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18491179
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18486327
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
CID 18235506
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid
CID 18488436
2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 71445113
2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18942691
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 18239072

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid (CID 18492376) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid is CC(C)C(NC(=O)CN)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is HUENNHLNLKYDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O7/c1-6(2)11(17-8(18)4-14)12(22)15-5-9(19)16-7(13(23)24)3-10(20)21/h6-7,11H,3-5,14H2,1-2H3,(H,15,22)(H,16,19)(H,17,18)(H,20,21)(H,23,24).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 346.34 g/mol, XLogP of -2.75, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 18492376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).