(2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid

C11H21N3O5 — CID 107826533

IUPAC(2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid
SMILESCNCCCNC(=O)N[C@@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C11H21N3O5/c1-12-6-3-7-13-11(18)14-8(10(16)17)4-5-9(15)19-2/h8,12H,3-7H2,1-2H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyOUTMBARXWNYSHE-QMMMGPOBSA-N
MW275.30 g/mol
LogP-0.70
Rot. Bonds9

About (2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid

(2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid (PubChem CID 107826533) has the molecular formula C11H21N3O5 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid
PubChem CID107826533
Molecular FormulaC11H21N3O5
Molecular Weight275.30 g/mol
Exact Mass275.15
IUPAC Name(2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid
SMILESCNCCCNC(=O)N[C@@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C11H21N3O5/c1-12-6-3-7-13-11(18)14-8(10(16)17)4-5-9(15)19-2/h8,12H,3-7H2,1-2H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyOUTMBARXWNYSHE-QMMMGPOBSA-N
XLogP-0.70
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid
CID 107827677
(2R)-5-methoxy-5-oxo-2-(pentylcarbamoylamino)pentanoic acid
CID 107825606
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
CID 107827213
(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826543
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828756
(2R)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828859
(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828861
(2R)-2-(2-ethoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114005434
(2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid
CID 114005886
(2R)-5-methoxy-2-[2-(2-methylpropoxy)ethylcarbamoylamino]-5-oxopentanoic acid
CID 107829264

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid (CID 107826533) is (2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid is CNCCCNC(=O)N[C@@H](CCC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid?
The InChIKey is OUTMBARXWNYSHE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21N3O5/c1-12-6-3-7-13-11(18)14-8(10(16)17)4-5-9(15)19-2/h8,12H,3-7H2,1-2H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid?
(2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid has a molecular weight of 275.30 g/mol, XLogP of -0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 107826533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).