(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid

C12H21N3O6 — CID 107828861

IUPAC(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
SMILESCCNC(=O)CCNC(=O)N[C@@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-3-13-9(16)6-7-14-12(20)15-8(11(18)19)4-5-10(17)21-2/h8H,3-7H2,1-2H3,(H,13,16)(H,18,19)(H2,14,15,20)/t8-/m0/s1
InChIKeyRWRZXEOTTCQXRX-QMMMGPOBSA-N
MW303.32 g/mol
LogP-0.78
Rot. Bonds9

About (2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107828861) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
PubChem CID107828861
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
SMILESCCNC(=O)CCNC(=O)N[C@@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-3-13-9(16)6-7-14-12(20)15-8(11(18)19)4-5-10(17)21-2/h8H,3-7H2,1-2H3,(H,13,16)(H,18,19)(H2,14,15,20)/t8-/m0/s1
InChIKeyRWRZXEOTTCQXRX-QMMMGPOBSA-N
XLogP-0.78
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828859
(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511
(2R)-5-methoxy-5-oxo-2-(pentylcarbamoylamino)pentanoic acid
CID 107825606
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
(2R)-2-(2-ethoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114005434
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828756
(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid
CID 107827677
(2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid
CID 107826533
(2R)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107827547
(2R)-2-[3-(ethylamino)propanoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005141
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
CID 107827213
(2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid
CID 114005886

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid (CID 107828861) is (2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid is CCNC(=O)CCNC(=O)N[C@@H](CCC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is RWRZXEOTTCQXRX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-3-13-9(16)6-7-14-12(20)15-8(11(18)19)4-5-10(17)21-2/h8H,3-7H2,1-2H3,(H,13,16)(H,18,19)(H2,14,15,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 303.32 g/mol, XLogP of -0.78, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107828861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).