(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid

C13H25N3O6 — CID 145456519

IUPAC(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C13H25N3O6/c1-6(2)4-8(14)11(19)15-9(5-17)12(20)16-10(7(3)18)13(21)22/h6-10,17-18H,4-5,14H2,1-3H3,(H,15,19)(H,16,20)(H,21,22)/t7-,8+,9+,10+/m1/s1
InChIKeyPPGBXYKMUMHFBF-KATARQTJSA-N
MW319.36 g/mol
LogP-2.21
Rot. Bonds9

About (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 145456519) has the molecular formula C13H25N3O6 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
PubChem CID145456519
Molecular FormulaC13H25N3O6
Molecular Weight319.36 g/mol
Exact Mass319.17
IUPAC Name(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C13H25N3O6/c1-6(2)4-8(14)11(19)15-9(5-17)12(20)16-10(7(3)18)13(21)22/h6-10,17-18H,4-5,14H2,1-3H3,(H,15,19)(H,16,20)(H,21,22)/t7-,8+,9+,10+/m1/s1
InChIKeyPPGBXYKMUMHFBF-KATARQTJSA-N
XLogP-2.21
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.36
LogP ≤ 5-2.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18300391
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 22706335
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 104903192
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18301067
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18260687
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18300608
(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 175735300
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18741443
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18300641
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18300808
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
CID 18300371
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 22703159

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (CID 145456519) is (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is PPGBXYKMUMHFBF-KATARQTJSA-N. The full InChI is InChI=1S/C13H25N3O6/c1-6(2)4-8(14)11(19)15-9(5-17)12(20)16-10(7(3)18)13(21)22/h6-10,17-18H,4-5,14H2,1-3H3,(H,15,19)(H,16,20)(H,21,22)/t7-,8+,9+,10+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 319.36 g/mol, XLogP of -2.21, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145456519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).