(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid

C11H23N3O3 — CID 79010343

IUPAC(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
SMILESCCNCCCNC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C11H23N3O3/c1-4-12-6-5-7-13-11(17)14-9(8(2)3)10(15)16/h8-9,12H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m1/s1
InChIKeyKJQXOYRUEUPOHX-SECBINFHSA-N
MW245.32 g/mol
LogP0.39
Rot. Bonds8

About (2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid

(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 79010343) has the molecular formula C11H23N3O3 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
PubChem CID79010343
Molecular FormulaC11H23N3O3
Molecular Weight245.32 g/mol
Exact Mass245.17
IUPAC Name(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
SMILESCCNCCCNC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C11H23N3O3/c1-4-12-6-5-7-13-11(17)14-9(8(2)3)10(15)16/h8-9,12H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m1/s1
InChIKeyKJQXOYRUEUPOHX-SECBINFHSA-N
XLogP0.39
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
CID 107817217
(2R)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbutanoic acid
CID 106238604
(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
CID 79009625
(2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 61408013
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
CID 16789059
(2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 113363904
3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid
CID 106450974
4-[3-(ethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498046

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid (CID 79010343) is (2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid is CCNCCCNC(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is KJQXOYRUEUPOHX-SECBINFHSA-N. The full InChI is InChI=1S/C11H23N3O3/c1-4-12-6-5-7-13-11(17)14-9(8(2)3)10(15)16/h8-9,12H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m1/s1.
What are the key properties of (2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid?
(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 245.32 g/mol, XLogP of 0.39, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79010343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).