(2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid

C9H16N2O6 — CID 70789291

IUPAC(2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid
SMILESCN(O)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-11(17)7(12)3-2-5(8(13)14)4-6(10)9(15)16/h5-6,17H,2-4,10H2,1H3,(H,13,14)(H,15,16)/t5-,6+/m1/s1
InChIKeyYWTXUGAXXGHUOR-RITPCOANSA-N
MW248.23 g/mol
LogP-0.88
Rot. Bonds7

About (2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid

(2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid (PubChem CID 70789291) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid
PubChem CID70789291
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name(2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid
SMILESCN(O)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-11(17)7(12)3-2-5(8(13)14)4-6(10)9(15)16/h5-6,17H,2-4,10H2,1H3,(H,13,14)(H,15,16)/t5-,6+/m1/s1
InChIKeyYWTXUGAXXGHUOR-RITPCOANSA-N
XLogP-0.88
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid (CID 70789291) is (2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid is CN(O)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid?
The InChIKey is YWTXUGAXXGHUOR-RITPCOANSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-11(17)7(12)3-2-5(8(13)14)4-6(10)9(15)16/h5-6,17H,2-4,10H2,1H3,(H,13,14)(H,15,16)/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid?
(2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid has a molecular weight of 248.23 g/mol, XLogP of -0.88, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-[3-[hydroxy(methyl)amino]-3-oxopropyl]pentanedioic acid is sourced from PubChem (CID 70789291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).