2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid

C18H29N3O4 — CID 119224010

IUPAC2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C18H29N3O4/c1-2-14(16(23)24)20-15(22)3-4-19-17(25)21-18-8-11-5-12(9-18)7-13(6-11)10-18/h11-14H,2-10H2,1H3,(H,20,22)(H,23,24)(H2,19,21,25)
InChIKeyOFKQXZNKEOLJQE-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.62
Rot. Bonds7

About 2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid

2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid (PubChem CID 119224010) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid
PubChem CID119224010
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C18H29N3O4/c1-2-14(16(23)24)20-15(22)3-4-19-17(25)21-18-8-11-5-12(9-18)7-13(6-11)10-18/h11-14H,2-10H2,1H3,(H,20,22)(H,23,24)(H2,19,21,25)
InChIKeyOFKQXZNKEOLJQE-UHFFFAOYSA-N
XLogP1.62
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-adamantylcarbamoylamino)-N-[(2S)-1-aminopropan-2-yl]propanamide
CID 120505636
(2R)-2-(1-adamantylcarbamoylamino)pentanoic acid
CID 107564760
1-(1-adamantyl)-3-(3-hydroxypentyl)urea
CID 115704022
3-(1-adamantylcarbamoylamino)-N-(2-amino-2-ethylbutyl)propanamide
CID 119643008
3-(1-adamantylcarbamoylamino)-N,N-dipropylpropanamide
CID 30282519
4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid
CID 119204442
1-(1-adamantyl)-3-hexylurea
CID 102308549
1-(1-adamantyl)-3-(6-oxooctyl)urea
CID 58239524
(2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid
CID 103995647
1-(1-adamantyl)-3-butan-2-ylurea
CID 14149308
(2S)-2-(adamantane-1-carbonylamino)butanoic acid
CID 7128727
3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 26958401

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid?
The IUPAC name of 2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid (CID 119224010) is 2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid?
The canonical SMILES for 2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid is CCC(NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid?
The InChIKey is OFKQXZNKEOLJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-2-14(16(23)24)20-15(22)3-4-19-17(25)21-18-8-11-5-12(9-18)7-13(6-11)10-18/h11-14H,2-10H2,1H3,(H,20,22)(H,23,24)(H2,19,21,25).
What are the key properties of 2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid?
2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid has a molecular weight of 351.45 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 119224010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).