(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid

C21H32N2O6 — CID 70089458

IUPAC(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid
SMILESO=C(O)CCN[C@H](CCc1ccccc1)C(=O)O.O=C(O)CNC1CCCCC1
InChIInChI=1S/C13H17NO4.C8H15NO2/c15-12(16)8-9-14-11(13(17)18)7-6-10-4-2-1-3-5-10;10-8(11)6-9-7-4-2-1-3-5-7/h1-5,11,14H,6-9H2,(H,15,16)(H,17,18);7,9H,1-6H2,(H,10,11)/t11-;/m1./s1
InChIKeyQBUBHIXMGSHONW-RFVHGSKJSA-N
MW408.50 g/mol
LogP2.13
Rot. Bonds11

About (2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid

(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid (PubChem CID 70089458) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid
PubChem CID70089458
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid
SMILESO=C(O)CCN[C@H](CCc1ccccc1)C(=O)O.O=C(O)CNC1CCCCC1
InChIInChI=1S/C13H17NO4.C8H15NO2/c15-12(16)8-9-14-11(13(17)18)7-6-10-4-2-1-3-5-10;10-8(11)6-9-7-4-2-1-3-5-7/h1-5,11,14H,6-9H2,(H,15,16)(H,17,18);7,9H,1-6H2,(H,10,11)/t11-;/m1./s1
InChIKeyQBUBHIXMGSHONW-RFVHGSKJSA-N
XLogP2.13
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid?
The IUPAC name of (2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid (CID 70089458) is (2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid.
What is the SMILES notation for (2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid?
The canonical SMILES for (2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid is O=C(O)CCN[C@H](CCc1ccccc1)C(=O)O.O=C(O)CNC1CCCCC1.
What is the InChIKey of (2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid?
The InChIKey is QBUBHIXMGSHONW-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H17NO4.C8H15NO2/c15-12(16)8-9-14-11(13(17)18)7-6-10-4-2-1-3-5-10;10-8(11)6-9-7-4-2-1-3-5-7/h1-5,11,14H,6-9H2,(H,15,16)(H,17,18);7,9H,1-6H2,(H,10,11)/t11-;/m1./s1.
What are the key properties of (2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid?
(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid has a molecular weight of 408.50 g/mol, XLogP of 2.13, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid is sourced from PubChem (CID 70089458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).