2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid

C9H17N3O6 — CID 145457882

IUPAC2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)O
InChIInChI=1S/C9H17N3O6/c1-4(14)7(9(18)11-2-6(15)16)12-8(17)5(10)3-13/h4-5,7,13-14H,2-3,10H2,1H3,(H,11,18)(H,12,17)(H,15,16)/t4-,5+,7+/m1/s1
InChIKeyPURRNJBBXDDWLX-ZDLURKLDSA-N
MW263.25 g/mol
LogP-3.63
Rot. Bonds7

About 2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid

2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (PubChem CID 145457882) has the molecular formula C9H17N3O6 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
PubChem CID145457882
Molecular FormulaC9H17N3O6
Molecular Weight263.25 g/mol
Exact Mass263.11
IUPAC Name2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)O
InChIInChI=1S/C9H17N3O6/c1-4(14)7(9(18)11-2-6(15)16)12-8(17)5(10)3-13/h4-5,7,13-14H,2-3,10H2,1H3,(H,11,18)(H,12,17)(H,15,16)/t4-,5+,7+/m1/s1
InChIKeyPURRNJBBXDDWLX-ZDLURKLDSA-N
XLogP-3.63
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.25
LogP ≤ 5-3.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (CID 145457882) is 2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is C[C@@H](O)[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The InChIKey is PURRNJBBXDDWLX-ZDLURKLDSA-N. The full InChI is InChI=1S/C9H17N3O6/c1-4(14)7(9(18)11-2-6(15)16)12-8(17)5(10)3-13/h4-5,7,13-14H,2-3,10H2,1H3,(H,11,18)(H,12,17)(H,15,16)/t4-,5+,7+/m1/s1.
What are the key properties of 2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid has a molecular weight of 263.25 g/mol, XLogP of -3.63, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is sourced from PubChem (CID 145457882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).