(4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid

C14H24N2O6 — CID 130272533

IUPAC(4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C14H24N2O6/c1-8(2)7-11(15-9(3)17)13(20)16-10(14(21)22-4)5-6-12(18)19/h8,10-11H,5-7H2,1-4H3,(H,15,17)(H,16,20)(H,18,19)/t10-,11+/m1/s1
InChIKeyYCPHFRJXSAYHGP-MNOVXSKESA-N
MW316.35 g/mol
LogP0.06
Rot. Bonds9

About (4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid

(4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 130272533) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID130272533
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Name(4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C14H24N2O6/c1-8(2)7-11(15-9(3)17)13(20)16-10(14(21)22-4)5-6-12(18)19/h8,10-11H,5-7H2,1-4H3,(H,15,17)(H,16,20)(H,18,19)/t10-,11+/m1/s1
InChIKeyYCPHFRJXSAYHGP-MNOVXSKESA-N
XLogP0.06
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 130272533) is (4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of (4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is YCPHFRJXSAYHGP-MNOVXSKESA-N. The full InChI is InChI=1S/C14H24N2O6/c1-8(2)7-11(15-9(3)17)13(20)16-10(14(21)22-4)5-6-12(18)19/h8,10-11H,5-7H2,1-4H3,(H,15,17)(H,16,20)(H,18,19)/t10-,11+/m1/s1.
What are the key properties of (4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid?
(4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 316.35 g/mol, XLogP of 0.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 130272533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).