(2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid

C12H23N3O5 — CID 107828696

IUPAC(2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)NC(C)CN(C)C)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-8(7-15(2)3)13-12(19)14-9(11(17)18)5-6-10(16)20-4/h8-9H,5-7H2,1-4H3,(H,17,18)(H2,13,14,19)/t8?,9-/m0/s1
InChIKeyFPRLAVLISWCNIA-GKAPJAKFSA-N
MW289.33 g/mol
LogP-0.36
Rot. Bonds8

About (2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107828696) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
PubChem CID107828696
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name(2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)NC(C)CN(C)C)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-8(7-15(2)3)13-12(19)14-9(11(17)18)5-6-10(16)20-4/h8-9H,5-7H2,1-4H3,(H,17,18)(H2,13,14,19)/t8?,9-/m0/s1
InChIKeyFPRLAVLISWCNIA-GKAPJAKFSA-N
XLogP-0.36
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(dimethylamino)propan-2-ylcarbamoylamino]pentanedioic acid
CID 82950117
(2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid
CID 107840772
(2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107827918
(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107829145
(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005417
(2R)-2-[[2-(dimethylamino)-2-methylpropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107827164
(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid
CID 107827677
(2R)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826825
(2R)-5-methoxy-2-[(1-methylcyclopentyl)carbamoylamino]-5-oxopentanoic acid
CID 107828105
(2R)-5-methoxy-2-(2-methoxypropylcarbamoylamino)-5-oxopentanoic acid
CID 114005908
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 113342344

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid (CID 107828696) is (2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)NC(C)CN(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is FPRLAVLISWCNIA-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H23N3O5/c1-8(7-15(2)3)13-12(19)14-9(11(17)18)5-6-10(16)20-4/h8-9H,5-7H2,1-4H3,(H,17,18)(H2,13,14,19)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 289.33 g/mol, XLogP of -0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107828696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).