[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

C21H30N2O4 — CID 8958081

IUPAC[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)NC2CCCCCC2)c1
InChIInChI=1S/C21H30N2O4/c1-14-9-8-10-17(13-14)20(25)22-15(2)21(26)27-16(3)19(24)23-18-11-6-4-5-7-12-18/h8-10,13,15-16,18H,4-7,11-12H2,1-3H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
InChIKeySSSZZUIYMGFQQW-HOTGVXAUSA-N
MW374.48 g/mol
LogP2.88
Rot. Bonds6

About [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 8958081) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
PubChem CID8958081
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)NC2CCCCCC2)c1
InChIInChI=1S/C21H30N2O4/c1-14-9-8-10-17(13-14)20(25)22-15(2)21(26)27-16(3)19(24)23-18-11-6-4-5-7-12-18/h8-10,13,15-16,18H,4-7,11-12H2,1-3H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
InChIKeySSSZZUIYMGFQQW-HOTGVXAUSA-N
XLogP2.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate with MolForge

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885905
N-cyclooctyl-3-methylbenzamide
CID 966011
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 7382068
N-cyclooctyl-2-(3-methylphenoxy)propanamide
CID 2976571
N-cyclododecyl-2-(3-methylphenoxy)propanamide
CID 3912808
1-N-cyclohexyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050479
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885510
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885562
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885545
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8958075
N-[1-(cyclooctylamino)-1-oxopropan-2-yl]benzamide
CID 18158922
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885418

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (CID 8958081) is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is Cc1cccc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)NC2CCCCCC2)c1.
What is the InChIKey of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is SSSZZUIYMGFQQW-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14-9-8-10-17(13-14)20(25)22-15(2)21(26)27-16(3)19(24)23-18-11-6-4-5-7-12-18/h8-10,13,15-16,18H,4-7,11-12H2,1-3H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 374.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 8958081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).