[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C18H20ClN3O5 — CID 8607837

IUPAC[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESC[C@@H](OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1
InChIInChI=1S/C18H20ClN3O5/c1-11(17(24)21-10-14-3-2-8-26-14)27-16(23)9-15(22-18(20)25)12-4-6-13(19)7-5-12/h2-8,11,15H,9-10H2,1H3,(H,21,24)(H3,20,22,25)/t11-,15-/m1/s1
InChIKeyXGVSVHKQVMSMQP-IAQYHMDHSA-N
MW393.83 g/mol
LogP2.28
Rot. Bonds8

About [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8607837) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8607837
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESC[C@@H](OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1
InChIInChI=1S/C18H20ClN3O5/c1-11(17(24)21-10-14-3-2-8-26-14)27-16(23)9-15(22-18(20)25)12-4-6-13(19)7-5-12/h2-8,11,15H,9-10H2,1H3,(H,21,24)(H3,20,22,25)/t11-,15-/m1/s1
InChIKeyXGVSVHKQVMSMQP-IAQYHMDHSA-N
XLogP2.28
TPSA123.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727553
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727558
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727439
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727517
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608232
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429400
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867969
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 8013492
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 51437130
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607880
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46818717

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8607837) is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is C[C@@H](OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1.
What is the InChIKey of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is XGVSVHKQVMSMQP-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-11(17(24)21-10-14-3-2-8-26-14)27-16(23)9-15(22-18(20)25)12-4-6-13(19)7-5-12/h2-8,11,15H,9-10H2,1H3,(H,21,24)(H3,20,22,25)/t11-,15-/m1/s1.
What are the key properties of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 393.83 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8607837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).