(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid

C7H13NO5 — CID 59540170

IUPAC(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid
SMILESCOC(=O)N[C@H](C(=O)O)[C@@H](C)OC
InChIInChI=1S/C7H13NO5/c1-4(12-2)5(6(9)10)8-7(11)13-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t4-,5+/m1/s1
InChIKeyPAISMPKJXOZRKI-UHNVWZDZSA-N
MW191.18 g/mol
LogP-0.17
Rot. Bonds4

About (2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid

(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid (PubChem CID 59540170) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is (2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid
PubChem CID59540170
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid
SMILESCOC(=O)N[C@H](C(=O)O)[C@@H](C)OC
InChIInChI=1S/C7H13NO5/c1-4(12-2)5(6(9)10)8-7(11)13-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t4-,5+/m1/s1
InChIKeyPAISMPKJXOZRKI-UHNVWZDZSA-N
XLogP-0.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid (CID 59540170) is (2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid is COC(=O)N[C@H](C(=O)O)[C@@H](C)OC.
What is the InChIKey of (2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid?
The InChIKey is PAISMPKJXOZRKI-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H13NO5/c1-4(12-2)5(6(9)10)8-7(11)13-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t4-,5+/m1/s1.
What are the key properties of (2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid?
(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid has a molecular weight of 191.18 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid is sourced from PubChem (CID 59540170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).