(2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid

C11H21NO4 — CID 18597313

IUPAC(2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
SMILESCCOC(=O)[C@@H](C)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-5-16-11(15)8(4)12-9(10(13)14)6-7(2)3/h7-9,12H,5-6H2,1-4H3,(H,13,14)/t8-,9+/m1/s1
InChIKeyNTBSCCARGVBWJG-BDAKNGLRSA-N
MW231.29 g/mol
LogP1.03
Rot. Bonds7

About (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid (PubChem CID 18597313) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
PubChem CID18597313
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
SMILESCCOC(=O)[C@@H](C)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-5-16-11(15)8(4)12-9(10(13)14)6-7(2)3/h7-9,12H,5-6H2,1-4H3,(H,13,14)/t8-,9+/m1/s1
InChIKeyNTBSCCARGVBWJG-BDAKNGLRSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
ethyl (2S)-2-(propan-2-ylamino)propanoate
CID 45086712
(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
CID 41092480
2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoic acid
CID 13258848
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
2-(2,3-dimethylpentanoylamino)-4-methylpentanoic acid
CID 20766230
2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
CID 10390668
3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
CID 61498801
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid
CID 59867004
4-methyl-2-(2-methylpentanoylamino)pentanoic acid
CID 43209722
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid (CID 18597313) is (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid is CCOC(=O)[C@@H](C)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid?
The InChIKey is NTBSCCARGVBWJG-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H21NO4/c1-5-16-11(15)8(4)12-9(10(13)14)6-7(2)3/h7-9,12H,5-6H2,1-4H3,(H,13,14)/t8-,9+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18597313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).