(2S)-2-aminopentanedioic acid;anisole

C12H17NO5 — CID 70447699

IUPAC(2S)-2-aminopentanedioic acid;anisole
SMILESCOc1ccccc1.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C7H8O.C5H9NO4/c1-8-7-5-3-2-4-6-7;6-3(5(9)10)1-2-4(7)8/h2-6H,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyMAWNBKFCBSIMFD-HVDRVSQOSA-N
MW255.27 g/mol
LogP0.96
Rot. Bonds5

About (2S)-2-aminopentanedioic acid;anisole

(2S)-2-aminopentanedioic acid;anisole (PubChem CID 70447699) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;anisole.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;anisole
PubChem CID70447699
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(2S)-2-aminopentanedioic acid;anisole
SMILESCOc1ccccc1.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C7H8O.C5H9NO4/c1-8-7-5-3-2-4-6-7;6-3(5(9)10)1-2-4(7)8/h2-6H,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyMAWNBKFCBSIMFD-HVDRVSQOSA-N
XLogP0.96
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine
CID 3045698
(2S)-2-aminopentanedioic acid;toluene
CID 67117620
(2S)-2-aminopentanedioic acid;benzene
CID 161035359
(2R)-2-amino-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 134819868
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid
CID 70362572
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;anisole?
The IUPAC name of (2S)-2-aminopentanedioic acid;anisole (CID 70447699) is (2S)-2-aminopentanedioic acid;anisole.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;anisole?
The canonical SMILES for (2S)-2-aminopentanedioic acid;anisole is COc1ccccc1.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;anisole?
The InChIKey is MAWNBKFCBSIMFD-HVDRVSQOSA-N. The full InChI is InChI=1S/C7H8O.C5H9NO4/c1-8-7-5-3-2-4-6-7;6-3(5(9)10)1-2-4(7)8/h2-6H,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1.
What are the key properties of (2S)-2-aminopentanedioic acid;anisole?
(2S)-2-aminopentanedioic acid;anisole has a molecular weight of 255.27 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;anisole is sourced from PubChem (CID 70447699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).