3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid

C12H24N2O3 — CID 61010078

IUPAC3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid
SMILESCCC(C)NC(=O)C(C)N(CC)CCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-5-9(3)13-12(17)10(4)14(6-2)8-7-11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyNNIBGSZKGORVHO-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.09
Rot. Bonds8

About 3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid

3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid (PubChem CID 61010078) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid
PubChem CID61010078
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid
SMILESCCC(C)NC(=O)C(C)N(CC)CCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-5-9(3)13-12(17)10(4)14(6-2)8-7-11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyNNIBGSZKGORVHO-UHFFFAOYSA-N
XLogP1.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[ethyl(3-hydroxypropyl)amino]propanamide
CID 115869014
3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329294
3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 61010363
2-[ethyl(2-hydroxyethyl)amino]-N-pentan-3-ylpropanamide
CID 62020833
3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid
CID 60840433
2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
CID 79284351
N-butan-2-yl-2-[butyl(2-hydroxyethyl)amino]propanamide
CID 62016390
3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid
CID 61010652
2-[2-carboxyethyl(ethyl)amino]-3-methylpentanoic acid
CID 82328693
(2R)-N-[(2S)-butan-2-yl]-2-chloropropanamide
CID 14711535
3-[ethyl-[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]propanoic acid
CID 82326722
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid (CID 61010078) is 3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid is CCC(C)NC(=O)C(C)N(CC)CCC(=O)O.
What is the InChIKey of 3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid?
The InChIKey is NNIBGSZKGORVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-9(3)13-12(17)10(4)14(6-2)8-7-11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid?
3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid is sourced from PubChem (CID 61010078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).