(2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid

C13H27N3O5 — CID 158615709

IUPAC(2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid
SMILESCCN[C@@H](CC(N)=O)C(=O)O.CC[C@H](C)[C@H](NC)C(=O)O
InChIInChI=1S/C7H15NO2.C6H12N2O3/c1-4-5(2)6(8-3)7(9)10;1-2-8-4(6(10)11)3-5(7)9/h5-6,8H,4H2,1-3H3,(H,9,10);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/t5-,6-;4-/m00/s1
InChIKeyHXJASHKNJXZISM-RELJEZBFSA-N
MW305.38 g/mol
LogP-0.37
Rot. Bonds9

About (2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid

(2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid (PubChem CID 158615709) has the molecular formula C13H27N3O5 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid
PubChem CID158615709
Molecular FormulaC13H27N3O5
Molecular Weight305.38 g/mol
Exact Mass305.20
IUPAC Name(2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid
SMILESCCN[C@@H](CC(N)=O)C(=O)O.CC[C@H](C)[C@H](NC)C(=O)O
InChIInChI=1S/C7H15NO2.C6H12N2O3/c1-4-5(2)6(8-3)7(9)10;1-2-8-4(6(10)11)3-5(7)9/h5-6,8H,4H2,1-3H3,(H,9,10);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/t5-,6-;4-/m00/s1
InChIKeyHXJASHKNJXZISM-RELJEZBFSA-N
XLogP-0.37
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693
(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 145453524
(2S,5S)-2,6-dimethyl-5-(methylamino)-4-oxooctanamide
CID 158124322
(2S,3S)-2-(2-aminoethylamino)-3-methylpentanoic acid
CID 71365518
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18233443
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18233556
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
(2S,3S)-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]hydrazinyl]-3-methylpentanoic acid
CID 175938398
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18485606
(2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 145454773
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18236197
2-[[4-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18255333

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid?
The IUPAC name of (2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid (CID 158615709) is (2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid?
The canonical SMILES for (2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid is CCN[C@@H](CC(N)=O)C(=O)O.CC[C@H](C)[C@H](NC)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid?
The InChIKey is HXJASHKNJXZISM-RELJEZBFSA-N. The full InChI is InChI=1S/C7H15NO2.C6H12N2O3/c1-4-5(2)6(8-3)7(9)10;1-2-8-4(6(10)11)3-5(7)9/h5-6,8H,4H2,1-3H3,(H,9,10);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/t5-,6-;4-/m00/s1.
What are the key properties of (2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid?
(2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid has a molecular weight of 305.38 g/mol, XLogP of -0.37, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid;(2S,3S)-3-methyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 158615709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).