(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid

C7H13IN2O5 — CID 175868068

IUPAC(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N(I)[C@@H](CO)C(=O)O
InChIInChI=1S/C7H13IN2O5/c1-3(12)5(9)6(13)10(8)4(2-11)7(14)15/h3-5,11-12H,2,9H2,1H3,(H,14,15)/t3-,4+,5+/m1/s1
InChIKeyQSDLCBVPCAZIBP-WISUUJSJSA-N
MW332.09 g/mol
LogP-1.68
Rot. Bonds5

About (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid

(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid (PubChem CID 175868068) has the molecular formula C7H13IN2O5 and a molecular weight of 332.09 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid
PubChem CID175868068
Molecular FormulaC7H13IN2O5
Molecular Weight332.09 g/mol
Exact Mass331.99
IUPAC Name(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N(I)[C@@H](CO)C(=O)O
InChIInChI=1S/C7H13IN2O5/c1-3(12)5(9)6(13)10(8)4(2-11)7(14)15/h3-5,11-12H,2,9H2,1H3,(H,14,15)/t3-,4+,5+/m1/s1
InChIKeyQSDLCBVPCAZIBP-WISUUJSJSA-N
XLogP-1.68
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.09
LogP ≤ 5-1.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 142697405
(2R,3S)-2-amino-3-hydroxybutanoic acid;(2R)-2-amino-3-hydroxypropanoic acid
CID 87257146
(2S,3R)-2-amino-3-hydroxybutanoic acid
CID 158974218
2-amino-3-hydroxybutanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174656695
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid
CID 87194816
2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid
CID 87844230
(2S,3R)-2-amino-3-hydroxybutanoic acid;propan-1-ol
CID 174830417
(2S,3S)-2-amino-3-hydroxybutanoic acid;hydrochloride
CID 122360052
2-amino-3-hydroxybutanoic acid;selane
CID 174980406
2-amino-3-hydroxybutanoic acid;urea
CID 174908114
(2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-aminopropanoyl] (2S,3R)-2-amino-3-hydroxybutanoate
CID 87194814
2-(dimethylamino)-3-hydroxypropanoic acid;hydrochloride
CID 87309303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid (CID 175868068) is (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid is C[C@@H](O)[C@H](N)C(=O)N(I)[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid?
The InChIKey is QSDLCBVPCAZIBP-WISUUJSJSA-N. The full InChI is InChI=1S/C7H13IN2O5/c1-3(12)5(9)6(13)10(8)4(2-11)7(14)15/h3-5,11-12H,2,9H2,1H3,(H,14,15)/t3-,4+,5+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid has a molecular weight of 332.09 g/mol, XLogP of -1.68, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-iodoamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175868068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).