(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid

C10H18N4O6 — CID 107828756

IUPAC(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)NCCNC(N)=O)C(=O)O
InChIInChI=1S/C10H18N4O6/c1-20-7(15)3-2-6(8(16)17)14-10(19)13-5-4-12-9(11)18/h6H,2-5H2,1H3,(H,16,17)(H3,11,12,18)(H2,13,14,19)/t6-/m0/s1
InChIKeyQEORGPKNRAUIBF-LURJTMIESA-N
MW290.28 g/mol
LogP-1.64
Rot. Bonds8

About (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107828756) has the molecular formula C10H18N4O6 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
PubChem CID107828756
Molecular FormulaC10H18N4O6
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)NCCNC(N)=O)C(=O)O
InChIInChI=1S/C10H18N4O6/c1-20-7(15)3-2-6(8(16)17)14-10(19)13-5-4-12-9(11)18/h6H,2-5H2,1H3,(H,16,17)(H3,11,12,18)(H2,13,14,19)/t6-/m0/s1
InChIKeyQEORGPKNRAUIBF-LURJTMIESA-N
XLogP-1.64
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
(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)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid
CID 107827677
(2R)-5-methoxy-5-oxo-2-(pentylcarbamoylamino)pentanoic acid
CID 107825606
(2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid
CID 107826533
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
CID 107827213
(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
(2R)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107827547

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid (CID 107828756) is (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)NCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is QEORGPKNRAUIBF-LURJTMIESA-N. The full InChI is InChI=1S/C10H18N4O6/c1-20-7(15)3-2-6(8(16)17)14-10(19)13-5-4-12-9(11)18/h6H,2-5H2,1H3,(H,16,17)(H3,11,12,18)(H2,13,14,19)/t6-/m0/s1.
What are the key properties of (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 290.28 g/mol, XLogP of -1.64, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107828756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).