(2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid

C8H16N2O4 — CID 107835890

IUPAC(2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)[C@@H](N)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-4(2)6(9)7(12)10-3-5(11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6+/m0/s1
InChIKeyNWESQWNYYLZEGN-NTSWFWBYSA-N
MW204.23 g/mol
LogP-1.47
Rot. Bonds5

About (2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid (PubChem CID 107835890) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid
PubChem CID107835890
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name(2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)[C@@H](N)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-4(2)6(9)7(12)10-3-5(11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6+/m0/s1
InChIKeyNWESQWNYYLZEGN-NTSWFWBYSA-N
XLogP-1.47
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid
CID 107835948
4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
CID 107836107
2-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]-3-methylbutanoic acid
CID 79011963
2-amino-3-methyl-N-(2-methylpropyl)butanamide
CID 19602466
(2S)-2-amino-N-(2,3-dihydroxypropyl)-3-methylbutanamide
CID 65440271
2-hydroxy-3-(2-methylbutanoylamino)propanoic acid
CID 66167020
2-amino-N-(3-hydroxy-2-methylpropyl)-3-methylbutanamide
CID 65036026
(2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid
CID 107835936
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
(2S)-2-amino-3-[(2-amino-3-hydroxybutanoyl)amino]propanoic acid
CID 155095224
(2R)-2-amino-N-(2-hydroxy-3-methoxypropyl)-3-methylbutanamide
CID 79012762
5-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 82688347

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid (CID 107835890) is (2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid is CC(C)[C@@H](N)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is NWESQWNYYLZEGN-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-4(2)6(9)7(12)10-3-5(11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6+/m0/s1.
What are the key properties of (2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 204.23 g/mol, XLogP of -1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107835890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).