2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid

C27H31N3O3 — CID 175150346

IUPAC2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid
SMILESCC(N[C@H]1CCN(c2ccc(C3(NCC(=O)O)COC3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C27H31N3O3/c1-19(24-8-4-6-20-5-2-3-7-25(20)24)29-22-13-14-30(16-22)23-11-9-21(10-12-23)27(17-33-18-27)28-15-26(31)32/h2-12,19,22,28-29H,13-18H2,1H3,(H,31,32)/t19?,22-/m0/s1
InChIKeyVCDCKQPYXQFXPK-BPARTEKVSA-N
MW445.56 g/mol
LogP3.67
Rot. Bonds8

About 2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid

2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid (PubChem CID 175150346) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid
PubChem CID175150346
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid
SMILESCC(N[C@H]1CCN(c2ccc(C3(NCC(=O)O)COC3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C27H31N3O3/c1-19(24-8-4-6-20-5-2-3-7-25(20)24)29-22-13-14-30(16-22)23-11-9-21(10-12-23)27(17-33-18-27)28-15-26(31)32/h2-12,19,22,28-29H,13-18H2,1H3,(H,31,32)/t19?,22-/m0/s1
InChIKeyVCDCKQPYXQFXPK-BPARTEKVSA-N
XLogP3.67
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid?
The IUPAC name of 2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid (CID 175150346) is 2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid is CC(N[C@H]1CCN(c2ccc(C3(NCC(=O)O)COC3)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of 2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid?
The InChIKey is VCDCKQPYXQFXPK-BPARTEKVSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19(24-8-4-6-20-5-2-3-7-25(20)24)29-22-13-14-30(16-22)23-11-9-21(10-12-23)27(17-33-18-27)28-15-26(31)32/h2-12,19,22,28-29H,13-18H2,1H3,(H,31,32)/t19?,22-/m0/s1.
What are the key properties of 2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid?
2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid has a molecular weight of 445.56 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid is sourced from PubChem (CID 175150346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).