2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid

C16H21Cl2N3O4 — CID 170607219

IUPAC2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid
SMILESN[C@@H](CC1CCN(CC(=O)O)CC1)C(=O)OCc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C16H21Cl2N3O4/c17-13-6-11(7-14(18)20-13)9-25-16(24)12(19)5-10-1-3-21(4-2-10)8-15(22)23/h6-7,10,12H,1-5,8-9,19H2,(H,22,23)/t12-/m0/s1
InChIKeyDKPWKFJYTPNBKD-LBPRGKRZSA-N
MW390.27 g/mol
LogP1.95
Rot. Bonds7

About 2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid

2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid (PubChem CID 170607219) has the molecular formula C16H21Cl2N3O4 and a molecular weight of 390.27 g/mol. Its IUPAC name is 2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid
PubChem CID170607219
Molecular FormulaC16H21Cl2N3O4
Molecular Weight390.27 g/mol
Exact Mass389.09
IUPAC Name2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid
SMILESN[C@@H](CC1CCN(CC(=O)O)CC1)C(=O)OCc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C16H21Cl2N3O4/c17-13-6-11(7-14(18)20-13)9-25-16(24)12(19)5-10-1-3-21(4-2-10)8-15(22)23/h6-7,10,12H,1-5,8-9,19H2,(H,22,23)/t12-/m0/s1
InChIKeyDKPWKFJYTPNBKD-LBPRGKRZSA-N
XLogP1.95
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid (CID 170607219) is 2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid is N[C@@H](CC1CCN(CC(=O)O)CC1)C(=O)OCc1cc(Cl)nc(Cl)c1.
What is the InChIKey of 2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid?
The InChIKey is DKPWKFJYTPNBKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21Cl2N3O4/c17-13-6-11(7-14(18)20-13)9-25-16(24)12(19)5-10-1-3-21(4-2-10)8-15(22)23/h6-7,10,12H,1-5,8-9,19H2,(H,22,23)/t12-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid?
2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid has a molecular weight of 390.27 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-amino-3-[(2,6-dichloro-4-pyridinyl)methoxy]-3-oxopropyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 170607219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).