2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid

C13H27N3O3 — CID 114134222

IUPAC2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid
SMILESCCC(C)N(C)CCNC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C13H27N3O3/c1-6-11(4)15(5)8-7-14-13(19)16(10(2)3)9-12(17)18/h10-11H,6-9H2,1-5H3,(H,14,19)(H,17,18)
InChIKeyOKTPBMQYFXYKOX-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.22
Rot. Bonds8

About 2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid

2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid (PubChem CID 114134222) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid
PubChem CID114134222
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid
SMILESCCC(C)N(C)CCNC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C13H27N3O3/c1-6-11(4)15(5)8-7-14-13(19)16(10(2)3)9-12(17)18/h10-11H,6-9H2,1-5H3,(H,14,19)(H,17,18)
InChIKeyOKTPBMQYFXYKOX-UHFFFAOYSA-N
XLogP1.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl-[2-(diethylamino)ethylcarbamoyl]amino]acetic acid
CID 61184394
2-[butan-2-yl(3-methylbutylcarbamoyl)amino]acetic acid
CID 61184230
2-[(3-amino-3-oxopropyl)carbamoyl-butan-2-ylamino]acetic acid
CID 61201518
2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid
CID 116644748
(2S)-2-amino-N-[2-[butan-2-yl(methyl)amino]ethyl]propanamide
CID 103814253
2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid
CID 113490727
2-[tert-butyl-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]amino]acetic acid
CID 79256526
2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid
CID 61192933
2-[2-acetamidoethyl(butan-2-yl)amino]acetic acid
CID 60832957
2-[3-ethylpentan-2-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 63843747
2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 114469269
(2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid
CID 114134201

Frequently Asked Questions

What is the IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid (CID 114134222) is 2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid is CCC(C)N(C)CCNC(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid?
The InChIKey is OKTPBMQYFXYKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-6-11(4)15(5)8-7-14-13(19)16(10(2)3)9-12(17)18/h10-11H,6-9H2,1-5H3,(H,14,19)(H,17,18).
What are the key properties of 2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid?
2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid has a molecular weight of 273.38 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 114134222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).