(2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid

C20H34N2O6 — CID 67917941

IUPAC(2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)OC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C20H34N2O6/c1-14(2)12-16(19(24)25)21-18(23)17(13-15-6-4-3-5-7-15)28-20(26)22-8-10-27-11-9-22/h14-17H,3-13H2,1-2H3,(H,21,23)(H,24,25)/t16-,17-/m0/s1
InChIKeyPHUBJHUCMPYBEC-IRXDYDNUSA-N
MW398.50 g/mol
LogP2.41
Rot. Bonds8

About (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 67917941) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid
PubChem CID67917941
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Name(2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)OC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C20H34N2O6/c1-14(2)12-16(19(24)25)21-18(23)17(13-15-6-4-3-5-7-15)28-20(26)22-8-10-27-11-9-22/h14-17H,3-13H2,1-2H3,(H,21,23)(H,24,25)/t16-,17-/m0/s1
InChIKeyPHUBJHUCMPYBEC-IRXDYDNUSA-N
XLogP2.41
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid (CID 67917941) is (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)OC(=O)N1CCOCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is PHUBJHUCMPYBEC-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H34N2O6/c1-14(2)12-16(19(24)25)21-18(23)17(13-15-6-4-3-5-7-15)28-20(26)22-8-10-27-11-9-22/h14-17H,3-13H2,1-2H3,(H,21,23)(H,24,25)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 398.50 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonyloxy)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 67917941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).