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

C10H19N3O6 — CID 145457877

IUPAC(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)O
InChIInChI=1S/C10H19N3O6/c1-4(10(18)19)12-9(17)7(5(2)15)13-8(16)6(11)3-14/h4-7,14-15H,3,11H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t4-,5+,6-,7-/m0/s1
InChIKeyXJDMUQCLVSCRSJ-VZFHVOOUSA-N
MW277.28 g/mol
LogP-3.24
Rot. Bonds7

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

(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (PubChem CID 145457877) has the molecular formula C10H19N3O6 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
PubChem CID145457877
Molecular FormulaC10H19N3O6
Molecular Weight277.28 g/mol
Exact Mass277.13
IUPAC Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)O
InChIInChI=1S/C10H19N3O6/c1-4(10(18)19)12-9(17)7(5(2)15)13-8(16)6(11)3-14/h4-7,14-15H,3,11H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t4-,5+,6-,7-/m0/s1
InChIKeyXJDMUQCLVSCRSJ-VZFHVOOUSA-N
XLogP-3.24
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.28
LogP ≤ 5-3.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (CID 145457877) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
The InChIKey is XJDMUQCLVSCRSJ-VZFHVOOUSA-N. The full InChI is InChI=1S/C10H19N3O6/c1-4(10(18)19)12-9(17)7(5(2)15)13-8(16)6(11)3-14/h4-7,14-15H,3,11H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t4-,5+,6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid has a molecular weight of 277.28 g/mol, XLogP of -3.24, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 145457877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).