4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid

C13H25N3O5 — CID 103159154

IUPAC4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid
SMILESCCC(C)NC(=O)CCNC(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C13H25N3O5/c1-4-9(2)16-11(17)5-6-14-13(20)15-8-10(21-3)7-12(18)19/h9-10H,4-8H2,1-3H3,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyADKMHWRTMIRQCK-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.08
Rot. Bonds10

About 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid

4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid (PubChem CID 103159154) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid
PubChem CID103159154
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Name4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid
SMILESCCC(C)NC(=O)CCNC(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C13H25N3O5/c1-4-9(2)16-11(17)5-6-14-13(20)15-8-10(21-3)7-12(18)19/h9-10H,4-8H2,1-3H3,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyADKMHWRTMIRQCK-UHFFFAOYSA-N
XLogP0.08
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158686
3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 64896520
3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 103158242
methyl N-[3-(butan-2-ylamino)-3-oxopropyl]carbamate
CID 115590026
3-methoxy-4-(4-methoxybutylcarbamoylamino)butanoic acid
CID 103159129
4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 54900854
4-(2-butoxyethylcarbamoylamino)-3-methoxybutanoic acid
CID 103159167
4-(3-butoxypropylcarbamoylamino)-3-methoxybutanoic acid
CID 103159975
3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004522
3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid
CID 114128544
3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 103158580
3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid?
The IUPAC name of 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid (CID 103159154) is 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid is CCC(C)NC(=O)CCNC(=O)NCC(CC(=O)O)OC.
What is the InChIKey of 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid?
The InChIKey is ADKMHWRTMIRQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5/c1-4-9(2)16-11(17)5-6-14-13(20)15-8-10(21-3)7-12(18)19/h9-10H,4-8H2,1-3H3,(H,16,17)(H,18,19)(H2,14,15,20).
What are the key properties of 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid?
4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid has a molecular weight of 303.36 g/mol, XLogP of 0.08, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 103159154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).