(2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid

C17H25N3O4 — CID 87239843

IUPAC(2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid
SMILESO=C(CCc1ccc(CN[C@H](C(=O)O)C2CCCCC2)cn1)NO
InChIInChI=1S/C17H25N3O4/c21-15(20-24)9-8-14-7-6-12(10-18-14)11-19-16(17(22)23)13-4-2-1-3-5-13/h6-7,10,13,16,19,24H,1-5,8-9,11H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyLDJFZITUZWODKF-INIZCTEOSA-N
MW335.40 g/mol
LogP1.64
Rot. Bonds8

About (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid

(2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid (PubChem CID 87239843) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid
PubChem CID87239843
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid
SMILESO=C(CCc1ccc(CN[C@H](C(=O)O)C2CCCCC2)cn1)NO
InChIInChI=1S/C17H25N3O4/c21-15(20-24)9-8-14-7-6-12(10-18-14)11-19-16(17(22)23)13-4-2-1-3-5-13/h6-7,10,13,16,19,24H,1-5,8-9,11H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyLDJFZITUZWODKF-INIZCTEOSA-N
XLogP1.64
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid (CID 87239843) is (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid is O=C(CCc1ccc(CN[C@H](C(=O)O)C2CCCCC2)cn1)NO.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid?
The InChIKey is LDJFZITUZWODKF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3O4/c21-15(20-24)9-8-14-7-6-12(10-18-14)11-19-16(17(22)23)13-4-2-1-3-5-13/h6-7,10,13,16,19,24H,1-5,8-9,11H2,(H,20,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid?
(2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 1.64, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetic acid is sourced from PubChem (CID 87239843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).