(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

C12H21N3O6 — CID 25059234

IUPAC(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-6(17)9(13)11(19)15-4-2-3-8(15)10(18)14-7(5-16)12(20)21/h6-9,16-17H,2-5,13H2,1H3,(H,14,18)(H,20,21)/t6-,7+,8+,9+/m1/s1
InChIKeyKERCOYANYUPLHJ-XGEHTFHBSA-N
MW303.32 g/mol
LogP-2.75
Rot. Bonds6

About (2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 25059234) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID25059234
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-6(17)9(13)11(19)15-4-2-3-8(15)10(18)14-7(5-16)12(20)21/h6-9,16-17H,2-5,13H2,1H3,(H,14,18)(H,20,21)/t6-,7+,8+,9+/m1/s1
InChIKeyKERCOYANYUPLHJ-XGEHTFHBSA-N
XLogP-2.75
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-2.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 25059234) is (2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is KERCOYANYUPLHJ-XGEHTFHBSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-6(17)9(13)11(19)15-4-2-3-8(15)10(18)14-7(5-16)12(20)21/h6-9,16-17H,2-5,13H2,1H3,(H,14,18)(H,20,21)/t6-,7+,8+,9+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 303.32 g/mol, XLogP of -2.75, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 25059234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).