[(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate

C23H33N3O6 — CID 139673589

IUPAC[(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate
SMILESCCN(C(=O)OCc1ccccc1)[C@@H](C)C(=O)N[C@@H](C)C(=O)OC(=O)C1(N)CCCCC1
InChIInChI=1S/C23H33N3O6/c1-4-26(22(30)31-15-18-11-7-5-8-12-18)17(3)19(27)25-16(2)20(28)32-21(29)23(24)13-9-6-10-14-23/h5,7-8,11-12,16-17H,4,6,9-10,13-15,24H2,1-3H3,(H,25,27)/t16-,17-/m0/s1
InChIKeyNDTQIQOZCWYNTH-IRXDYDNUSA-N
MW447.53 g/mol
LogP2.27
Rot. Bonds8

About [(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate

[(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate (PubChem CID 139673589) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate
PubChem CID139673589
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name[(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate
SMILESCCN(C(=O)OCc1ccccc1)[C@@H](C)C(=O)N[C@@H](C)C(=O)OC(=O)C1(N)CCCCC1
InChIInChI=1S/C23H33N3O6/c1-4-26(22(30)31-15-18-11-7-5-8-12-18)17(3)19(27)25-16(2)20(28)32-21(29)23(24)13-9-6-10-14-23/h5,7-8,11-12,16-17H,4,6,9-10,13-15,24H2,1-3H3,(H,25,27)/t16-,17-/m0/s1
InChIKeyNDTQIQOZCWYNTH-IRXDYDNUSA-N
XLogP2.27
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate?
The IUPAC name of [(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate (CID 139673589) is [(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate.
What is the SMILES notation for [(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate?
The canonical SMILES for [(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate is CCN(C(=O)OCc1ccccc1)[C@@H](C)C(=O)N[C@@H](C)C(=O)OC(=O)C1(N)CCCCC1.
What is the InChIKey of [(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate?
The InChIKey is NDTQIQOZCWYNTH-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-4-26(22(30)31-15-18-11-7-5-8-12-18)17(3)19(27)25-16(2)20(28)32-21(29)23(24)13-9-6-10-14-23/h5,7-8,11-12,16-17H,4,6,9-10,13-15,24H2,1-3H3,(H,25,27)/t16-,17-/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate?
[(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoyl] 1-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 139673589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).