(2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid

C9H16N2O6 — CID 81089262

IUPAC(2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid
SMILESCOCC(N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-17-4-5(10)8(14)11-6(9(15)16)2-3-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5?,6-/m0/s1
InChIKeyQQQYJZCQYRPBDJ-GDVGLLTNSA-N
MW248.23 g/mol
LogP-1.61
Rot. Bonds8

About (2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid

(2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid (PubChem CID 81089262) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is (2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid
PubChem CID81089262
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name(2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid
SMILESCOCC(N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-17-4-5(10)8(14)11-6(9(15)16)2-3-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5?,6-/m0/s1
InChIKeyQQQYJZCQYRPBDJ-GDVGLLTNSA-N
XLogP-1.61
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-5-amino-2-[(2-amino-3-methoxypropanoyl)amino]-5-oxopentanoic acid
CID 107830338
2-[(2-amino-3-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 81101732
(2R)-2-[(2-amino-3-methoxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909277
(2R)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioic acid;hydrochloride
CID 88754532
(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824352
2-[[(2S)-2-aminohexanoyl]amino]pentanedioic acid
CID 107144810
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87874231
2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid
CID 18218179
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 145456412
(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 175745494
2-(3-methoxypropanoylamino)pentanedioic acid
CID 62590397
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 67053722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid (CID 81089262) is (2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid is COCC(N)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid?
The InChIKey is QQQYJZCQYRPBDJ-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-17-4-5(10)8(14)11-6(9(15)16)2-3-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid?
(2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid has a molecular weight of 248.23 g/mol, XLogP of -1.61, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid is sourced from PubChem (CID 81089262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).