(2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid

C12H19NO5 — CID 114004611

IUPAC(2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid
SMILESCC/C=C(/C)C(=O)N[C@@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H19NO5/c1-4-5-8(2)11(15)13-9(12(16)17)6-7-10(14)18-3/h5,9H,4,6-7H2,1-3H3,(H,13,15)(H,16,17)/b8-5-/t9-/m0/s1
InChIKeyCKZLOPSFJLMPBD-RDOCRHDPSA-N
MW257.29 g/mol
LogP0.87
Rot. Bonds7

About (2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid

(2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid (PubChem CID 114004611) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid
PubChem CID114004611
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid
SMILESCC/C=C(/C)C(=O)N[C@@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H19NO5/c1-4-5-8(2)11(15)13-9(12(16)17)6-7-10(14)18-3/h5,9H,4,6-7H2,1-3H3,(H,13,15)(H,16,17)/b8-5-/t9-/m0/s1
InChIKeyCKZLOPSFJLMPBD-RDOCRHDPSA-N
XLogP0.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-methylpent-2-enoylamino)pentanoic acid
CID 107562969
4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid
CID 24703550
5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid
CID 90240667
(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid
CID 90258281
(2S)-2-[[2-(ethylamino)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005133
(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid
CID 107824205
4-(2-methylpent-2-enoylamino)pentanoic acid
CID 77016913
(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid
CID 107820770
(2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid
CID 90241030
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 103930427
(2R)-2-[3-(ethylamino)propanoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005141

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid (CID 114004611) is (2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid is CC/C=C(/C)C(=O)N[C@@H](CCC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid?
The InChIKey is CKZLOPSFJLMPBD-RDOCRHDPSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-5-8(2)11(15)13-9(12(16)17)6-7-10(14)18-3/h5,9H,4,6-7H2,1-3H3,(H,13,15)(H,16,17)/b8-5-/t9-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid?
(2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 114004611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).