2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid

C13H25N3O4 — CID 61471562

IUPAC2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid
SMILESCC(C)CCCC(C)NC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C13H25N3O4/c1-9(2)5-4-6-10(3)16-13(20)15-7-11(17)14-8-12(18)19/h9-10H,4-8H2,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyBKNJSFFOVROPSZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.70
Rot. Bonds9

About 2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid

2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid (PubChem CID 61471562) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid
PubChem CID61471562
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid
SMILESCC(C)CCCC(C)NC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C13H25N3O4/c1-9(2)5-4-6-10(3)16-13(20)15-7-11(17)14-8-12(18)19/h9-10H,4-8H2,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyBKNJSFFOVROPSZ-UHFFFAOYSA-N
XLogP0.70
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(1-cyclopropylpropan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 63993771
1-ethyl-3-[(2R)-6-methylheptan-2-yl]urea
CID 94702761
3-(6-methylheptan-2-ylamino)-3-oxopropanoic acid
CID 62229876
2-(7-methyloctanoylamino)acetic acid
CID 21289225
2-[[2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]acetyl]amino]acetic acid
CID 61478804
2-[2-(6-methylheptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 61470498
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(6-methylheptan-2-yl)urea
CID 111618340
2-[[2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61475979
6-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-2-methylheptanoic acid
CID 65290228
2-[[2-(2,3-dimethylbutylcarbamoylamino)acetyl]amino]acetic acid
CID 64598626
1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea
CID 97014465
4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
CID 119171039

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid (CID 61471562) is 2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid is CC(C)CCCC(C)NC(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid?
The InChIKey is BKNJSFFOVROPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-9(2)5-4-6-10(3)16-13(20)15-7-11(17)14-8-12(18)19/h9-10H,4-8H2,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid?
2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 61471562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).