(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid

C11H20N2O6 — CID 81088787

IUPAC(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOCCCC(N)C(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C11H20N2O6/c1-18-5-3-4-7(12)10(15)13-8(11(16)17)6-9(14)19-2/h7-8H,3-6,12H2,1-2H3,(H,13,15)(H,16,17)/t7?,8-/m0/s1
InChIKeyPARBGQQHVXSPKR-MQWKRIRWSA-N
MW276.29 g/mol
LogP-1.13
Rot. Bonds9

About (2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 81088787) has the molecular formula C11H20N2O6 and a molecular weight of 276.29 g/mol. Its IUPAC name is (2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID81088787
Molecular FormulaC11H20N2O6
Molecular Weight276.29 g/mol
Exact Mass276.13
IUPAC Name(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOCCCC(N)C(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C11H20N2O6/c1-18-5-3-4-7(12)10(15)13-8(11(16)17)6-9(14)19-2/h7-8H,3-6,12H2,1-2H3,(H,13,15)(H,16,17)/t7?,8-/m0/s1
InChIKeyPARBGQQHVXSPKR-MQWKRIRWSA-N
XLogP-1.13
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-3-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 81101732
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 104908451
(2R)-4-amino-2-[(2-amino-4-methoxybutanoyl)amino]-4-oxobutanoic acid
CID 107824480
4-amino-2-[(2-amino-4-methoxybutanoyl)amino]-4-oxobutanoic acid
CID 55080631
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid
CID 81078633
2-[(2-amino-4-methoxybutanoyl)amino]-3-hydroxypropanoic acid
CID 62475206
2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride
CID 51353155
2-amino-5-methoxypentanoic acid
CID 18361135
2-amino-5-methoxy-N-octan-4-ylpentanamide
CID 114138350
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
5-methoxy-2-(2-methylpropanoylamino)pentanoic acid
CID 81077391
(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824352

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid (CID 81088787) is (2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid is COCCCC(N)C(=O)N[C@@H](CC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is PARBGQQHVXSPKR-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H20N2O6/c1-18-5-3-4-7(12)10(15)13-8(11(16)17)6-9(14)19-2/h7-8H,3-6,12H2,1-2H3,(H,13,15)(H,16,17)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 276.29 g/mol, XLogP of -1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 81088787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).