(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

C11H21N3O5 — CID 104965307

IUPAC(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C11H21N3O5/c1-5(2)8(12)10(17)13-4-7(16)14-9(6(3)15)11(18)19/h5-6,8-9,15H,4,12H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t6-,8+,9+/m1/s1
InChIKeyKZKMBGXCNLPYKD-YEPSODPASA-N
MW275.31 g/mol
LogP-1.96
Rot. Bonds7

About (2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 104965307) has the molecular formula C11H21N3O5 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
PubChem CID104965307
Molecular FormulaC11H21N3O5
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C11H21N3O5/c1-5(2)8(12)10(17)13-4-7(16)14-9(6(3)15)11(18)19/h5-6,8-9,15H,4,12H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t6-,8+,9+/m1/s1
InChIKeyKZKMBGXCNLPYKD-YEPSODPASA-N
XLogP-1.96
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 18224326
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18235518
(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 11434427
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18748051
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 82961749
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18294601
(2S)-2-amino-N-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 103884969
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19941814
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid
CID 175702732
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18300888
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18261026
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18748128

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (CID 104965307) is (2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is CC(C)[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is KZKMBGXCNLPYKD-YEPSODPASA-N. The full InChI is InChI=1S/C11H21N3O5/c1-5(2)8(12)10(17)13-4-7(16)14-9(6(3)15)11(18)19/h5-6,8-9,15H,4,12H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t6-,8+,9+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 275.31 g/mol, XLogP of -1.96, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).